4-Isopropoxybenzenesulfonyl chloride

C₉H₁₁ClO₃SCAS 98995-40-5234.69 g/mol

Open in Covalent MOL file

Ether

Properties

Molecular formula: C₉H₁₁ClO₃S
Molar mass: 234.69 g/mol
Exact mass: 234.0117 Da
logP: 2.40Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H290 May be corrosive to metals14.3% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage14.3% of notifiers
H335 May cause respiratory irritation14.3% of notifiers
H341 Suspected of causing genetic defects14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

98995-40-5

SMILES

CC(C)OC1=CC=C(C=C1)S(=O)(=O)Cl

InChIKey

IJWCRHKAQNFJLT-UHFFFAOYSA-N

InChI

InChI=1S/C9H11ClO3S/c1-7(2)13-8-3-5-9(6-4-8)14(10,11)12/h3-7H,1-2H3

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Names and synonyms

1 names

4-(Propan-2-yloxy)benzene-1-sulfonyl chloride

Work with 4-Isopropoxybenzenesulfonyl chloride

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

4-(Difluoromethoxy)benzenesulfonyl chloride351003-34-464 % similar 4,4′-Oxybis[benzenesulfonyl chloride]121-63-160 % similar 4-Methoxybenzenesulfonyl chloride98-68-059 % similar 1,4-Diisopropoxybenzene7495-78-556 % similar 4-Isopropylbenzenesulfonyl chloride54997-90-955 % similar 4-Ethoxy-benzenesulfonyl chloride1132-17-854 % similar 4-[[4-(1-Methylethoxy)phenyl]sulfonyl]phenol95235-30-654 % similar 4-Phenoxybenzene-1-sulfonyl chloride1623-92-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloroethyl p-toluenesulfonate80-41-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook