3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid

C15H18O4S — CID 114620227

IUPAC3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)C1C=CCCC1
InChIInChI=1S/C15H18O4S/c1-2-11-8-9-12(15(16)17)10-14(11)20(18,19)13-6-4-3-5-7-13/h4,6,8-10,13H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyWQUQFUCACKICDP-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.83
Rot. Bonds4

About 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid

3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid (PubChem CID 114620227) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid
PubChem CID114620227
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)C1C=CCCC1
InChIInChI=1S/C15H18O4S/c1-2-11-8-9-12(15(16)17)10-14(11)20(18,19)13-6-4-3-5-7-13/h4,6,8-10,13H,2-3,5,7H2,1H3,(H,16,17)
InChIKeyWQUQFUCACKICDP-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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Related Compounds

3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 43311471
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
CID 114408300
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
4-ethyl-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382850
4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979073
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719

Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid?
The IUPAC name of 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid (CID 114620227) is 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid.
What is the SMILES notation for 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid?
The canonical SMILES for 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)C1C=CCCC1.
What is the InChIKey of 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid?
The InChIKey is WQUQFUCACKICDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-2-11-8-9-12(15(16)17)10-14(11)20(18,19)13-6-4-3-5-7-13/h4,6,8-10,13H,2-3,5,7H2,1H3,(H,16,17).
What are the key properties of 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid?
3-cyclohex-2-en-1-ylsulfonyl-4-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 3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid is sourced from PubChem (CID 114620227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).