5-Isoquinolinesulfonic acid

C₉H₇NO₃SCAS 27655-40-9209.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₇NO₃S
Molar mass: 209.22 g/mol
Exact mass: 209.0147 Da
logP: 1.48Crippen estimate
Polar surface area: 67.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H290 May be corrosive to metals33.3% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, P501

Identifiers

CAS number

27655-40-9

SMILES

O=S(=O)(O)c1cccc2cnccc12

InChIKey

YFMJTLUPSMCTOQ-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)

Weigh it out

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

Names and synonyms

1 names

NSC 49176

Work with 5-Isoquinolinesulfonic acid

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Naphthalene-1-sulfonic acid85-47-264 % similar 5-Isoquinolinesulfonyl chloride84468-15-562 % similar Armstrong's acid81-04-956 % similar 6-Aminonaphthalene-1-sulphonic acid81-05-053 % similar Naphthalene-1,5-disulfonic acid tetrahydrate211366-30-251 % similar 1-(5-Isoquinolinylsulfonyl)piperazine84468-24-651 % similar Isoquinolin-5-ol2439-04-550 % similar H-9 Dihydrochloride116700-36-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

8-Quinolinesulfonic acid85-48-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook