3-cyclohex-3-en-1-ylsulfonylbenzoic acid

C13H14O4S — CID 134131641

IUPAC3-cyclohex-3-en-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)C2CC=CCC2)c1
InChIInChI=1S/C13H14O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15)
InChIKeyKLLMAVNAZJEDJD-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.27
Rot. Bonds3

About 3-cyclohex-3-en-1-ylsulfonylbenzoic acid

3-cyclohex-3-en-1-ylsulfonylbenzoic acid (PubChem CID 134131641) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-cyclohex-3-en-1-ylsulfonylbenzoic acid
PubChem CID134131641
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name3-cyclohex-3-en-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)C2CC=CCC2)c1
InChIInChI=1S/C13H14O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15)
InChIKeyKLLMAVNAZJEDJD-UHFFFAOYSA-N
XLogP2.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.27
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 3-cyclohex-3-en-1-ylsulfonylbenzoic acid?
The IUPAC name of 3-cyclohex-3-en-1-ylsulfonylbenzoic acid (CID 134131641) is 3-cyclohex-3-en-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-cyclohex-3-en-1-ylsulfonylbenzoic acid?
The canonical SMILES for 3-cyclohex-3-en-1-ylsulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)C2CC=CCC2)c1.
What is the InChIKey of 3-cyclohex-3-en-1-ylsulfonylbenzoic acid?
The InChIKey is KLLMAVNAZJEDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2,(H,14,15).
What are the key properties of 3-cyclohex-3-en-1-ylsulfonylbenzoic acid?
3-cyclohex-3-en-1-ylsulfonylbenzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 134131641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).