(2-chlorophenyl) benzenesulfonate

C12H9ClO3S — CID 21122233

IUPAC(2-chlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C12H9ClO3S/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10/h1-9H
InChIKeyVSZHPJPFNXPGPK-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.11
Rot. Bonds3

About (2-chlorophenyl) benzenesulfonate

(2-chlorophenyl) benzenesulfonate (PubChem CID 21122233) has the molecular formula C12H9ClO3S and a molecular weight of 268.72 g/mol. Its IUPAC name is (2-chlorophenyl) benzenesulfonate.

Molecular Properties

Compound Name(2-chlorophenyl) benzenesulfonate
PubChem CID21122233
Molecular FormulaC12H9ClO3S
Molecular Weight268.72 g/mol
Exact Mass268.00
IUPAC Name(2-chlorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C12H9ClO3S/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10/h1-9H
InChIKeyVSZHPJPFNXPGPK-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dichlorophenyl) benzenesulfonate
CID 2193430
(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 2817313
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
(2-chlorophenyl) benzenesulfonate;2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 87747821
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
sodium;(2-chlorophenyl) propane-1-sulfonate;hydride
CID 175539061
(2-propylphenyl) benzenesulfonate
CID 19966677
[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126078277
[2-(2-phenylethoxy)phenyl] benzenesulfonate
CID 91312372
(4-chloro-3-methylphenyl) benzenesulfonate
CID 26948597
(8-aminonaphthalen-1-yl) benzenesulfonate
CID 160741097

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) benzenesulfonate?
The IUPAC name of (2-chlorophenyl) benzenesulfonate (CID 21122233) is (2-chlorophenyl) benzenesulfonate.
What is the SMILES notation for (2-chlorophenyl) benzenesulfonate?
The canonical SMILES for (2-chlorophenyl) benzenesulfonate is O=S(=O)(Oc1ccccc1Cl)c1ccccc1.
What is the InChIKey of (2-chlorophenyl) benzenesulfonate?
The InChIKey is VSZHPJPFNXPGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3S/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10/h1-9H.
What are the key properties of (2-chlorophenyl) benzenesulfonate?
(2-chlorophenyl) benzenesulfonate has a molecular weight of 268.72 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) benzenesulfonate is sourced from PubChem (CID 21122233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).