2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid

C13H13ClO4S — CID 107090519

IUPAC2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2C=CCCC2)cc1Cl
InChIInChI=1S/C13H13ClO4S/c14-12-8-10(6-7-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeySROYJQRFGFSTHV-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.92
Rot. Bonds3

About 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid

2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid (PubChem CID 107090519) has the molecular formula C13H13ClO4S and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid
PubChem CID107090519
Molecular FormulaC13H13ClO4S
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2C=CCCC2)cc1Cl
InChIInChI=1S/C13H13ClO4S/c14-12-8-10(6-7-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeySROYJQRFGFSTHV-UHFFFAOYSA-N
XLogP2.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid (CID 107090519) is 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)C2C=CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid?
The InChIKey is SROYJQRFGFSTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4S/c14-12-8-10(6-7-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H,15,16).
What are the key properties of 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid?
2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid has a molecular weight of 300.76 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 107090519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).