4-(1-cyclohexylethyl)benzenesulfonic acid

C14H20O3S — CID 172833290

IUPAC4-(1-cyclohexylethyl)benzenesulfonic acid
SMILESCC(c1ccc(S(=O)(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C14H20O3S/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)18(15,16)17/h7-12H,2-6H2,1H3,(H,15,16,17)
InChIKeyVUNORRLCTZLTSF-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.62
Rot. Bonds3

About 4-(1-cyclohexylethyl)benzenesulfonic acid

4-(1-cyclohexylethyl)benzenesulfonic acid (PubChem CID 172833290) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(1-cyclohexylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1-cyclohexylethyl)benzenesulfonic acid
PubChem CID172833290
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-(1-cyclohexylethyl)benzenesulfonic acid
SMILESCC(c1ccc(S(=O)(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C14H20O3S/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)18(15,16)17/h7-12H,2-6H2,1H3,(H,15,16,17)
InChIKeyVUNORRLCTZLTSF-UHFFFAOYSA-N
XLogP3.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
CID 162323448
5-[[4-(1-cyclohexylethyl)phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 118202362
1-[4-(1-cyclopentylethyl)phenyl]ethanone
CID 115029782
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
4-(cyclohexylamino)benzenesulfonic acid
CID 141225645
[4-(1-cycloheptylethyl)phenyl]methanamine
CID 115038542
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
cyclopentyl-(4-methylsulfonylphenyl)methanol
CID 115840633
(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 176508732
1-cyclobutylethylbenzene
CID 22024745
1-cycloheptyl-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 105027698

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylethyl)benzenesulfonic acid?
The IUPAC name of 4-(1-cyclohexylethyl)benzenesulfonic acid (CID 172833290) is 4-(1-cyclohexylethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(1-cyclohexylethyl)benzenesulfonic acid?
The canonical SMILES for 4-(1-cyclohexylethyl)benzenesulfonic acid is CC(c1ccc(S(=O)(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-(1-cyclohexylethyl)benzenesulfonic acid?
The InChIKey is VUNORRLCTZLTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)18(15,16)17/h7-12H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 4-(1-cyclohexylethyl)benzenesulfonic acid?
4-(1-cyclohexylethyl)benzenesulfonic acid has a molecular weight of 268.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethyl)benzenesulfonic acid is sourced from PubChem (CID 172833290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).