Sulisobenzone

C₁₄H₁₂O₆SCAS 4065-45-6308.30 g/mol

Open in Covalent MOL file

Ether Ketone Phenol Sulfonic acid

Properties

Molecular formula: C₁₄H₁₂O₆S
Molar mass: 308.30 g/mol
Exact mass: 308.0355 Da
Melting point: 145 °C
Boiling point: 491 °C
pKa: -2.4 (sulfonic acid), 7.6 (hydroxyl)
logP: 1.88Crippen estimate
Polar surface area: 100.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4

Hazards

Danger

H315 Causes skin irritation84.3% of notifiers
H317 May cause an allergic skin reaction53.2% of notifiers
H318 Causes serious eye damage28% of notifiers
H319 Causes serious eye irritation61.4% of notifiers
H335 May cause respiratory irritation18.2% of notifiers

Aggregated from 521 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4065-45-6

SMILES

COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O

InChIKey

CXVGEDCSTKKODG-UHFFFAOYSA-N

InChI

InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

23 names · show all

Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-
1-Phenol-4-sulfonic acid, 2-benzoyl-5-methoxy-
5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
MS 40
3-Benzoyl-4-hydroxy-6-methoxybenzenesulfonic acid
2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid
Spectra-sorb UV 284
Uval
Uvinul MS 40
2-Hydroxy-4-methoxy-5-sulfobenzophenone
2-Methoxy-4-hydroxy-5-benzoylbenzenesulfonic acid
Syntase 230
Benzophenone 4
Seesorb 101S
Uvasorb S 5
Sungard
NSC 60584
Uvinul D 5030
Viosorb 111
Escalol 577
UV 284
BP 4
Kemisorb 11S

Work with Sulisobenzone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium 2-hydroxy-4-methoxybenzophenone-5-sulfonate6628-37-1Salt

Similar compounds

Oxybenzone131-57-755 % similar Benzophenone 976656-36-555 % similar 4,6-Dibenzoylresorcinol3088-15-152 % similar 2-Methoxybenzophenone2553-04-050 % similar 2,4-Dihydroxybenzophenone131-56-648 % similar 2,4-Dihydroxy-5-tert-butylbenzophenone4211-67-046 % similar 2-Hydroxy-5-methylbenzophenone1470-57-146 % similar 9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid145-48-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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