5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid

C15H18O4S — CID 114620236

IUPAC5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)C2C=CCCC2)cc1C(=O)O
InChIInChI=1S/C15H18O4S/c1-2-11-8-9-13(10-14(11)15(16)17)20(18,19)12-6-4-3-5-7-12/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyGDUFSAUBHANRPY-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.83
Rot. Bonds4

About 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid

5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid (PubChem CID 114620236) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid
PubChem CID114620236
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)C2C=CCCC2)cc1C(=O)O
InChIInChI=1S/C15H18O4S/c1-2-11-8-9-13(10-14(11)15(16)17)20(18,19)12-6-4-3-5-7-12/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyGDUFSAUBHANRPY-UHFFFAOYSA-N
XLogP2.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.83
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 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid?
The IUPAC name of 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid (CID 114620236) is 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid.
What is the SMILES notation for 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid?
The canonical SMILES for 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)C2C=CCCC2)cc1C(=O)O.
What is the InChIKey of 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid?
The InChIKey is GDUFSAUBHANRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-2-11-8-9-13(10-14(11)15(16)17)20(18,19)12-6-4-3-5-7-12/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid?
5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-2-en-1-ylsulfonyl-2-ethylbenzoic acid is sourced from PubChem (CID 114620236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).