5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid

C22H28O3S — CID 89360213

IUPAC5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid
SMILESCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C22H28O3S/c1-3-16-5-9-18(10-6-16)20-13-14-21(22(15-20)26(23,24)25)19-11-7-17(4-2)8-12-19/h7-8,11-16,18H,3-6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyQVBIXMGOWAUXQD-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.85
Rot. Bonds5

About 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid

5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid (PubChem CID 89360213) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid
PubChem CID89360213
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid
SMILESCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C22H28O3S/c1-3-16-5-9-18(10-6-16)20-13-14-21(22(15-20)26(23,24)25)19-11-7-17(4-2)8-12-19/h7-8,11-16,18H,3-6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyQVBIXMGOWAUXQD-UHFFFAOYSA-N
XLogP5.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.85
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

1-[4-(4-ethylcyclohexyl)phenyl]-2,4-difluorobenzene
CID 67806520
2-ethyl-6-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]naphthalene
CID 139862906
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
1-(2,2-difluoropropyl)-4-[4-(4-ethylcyclohexyl)phenyl]benzene
CID 23188567
5-ethyl-2-[4-(4-ethylcyclohexyl)phenyl]pyridine
CID 3126265
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
2-(4-cyclopropylphenyl)-4-ethyl-1-fluorobenzene
CID 167219024
1-(4-tert-butylcyclohexyl)-4-methylbenzene;ethane;1-(4-ethylphenyl)-2,4-dimethylbenzene
CID 143942561
1-cyclopropyl-4-ethylbenzene;ethane;methane
CID 176955448
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid?
The IUPAC name of 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid (CID 89360213) is 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid.
What is the SMILES notation for 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid?
The canonical SMILES for 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid is CCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid?
The InChIKey is QVBIXMGOWAUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-3-16-5-9-18(10-6-16)20-13-14-21(22(15-20)26(23,24)25)19-11-7-17(4-2)8-12-19/h7-8,11-16,18H,3-6,9-10H2,1-2H3,(H,23,24,25).
What are the key properties of 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid?
5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid has a molecular weight of 372.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylcyclohexyl)-2-(4-ethylphenyl)benzenesulfonic acid is sourced from PubChem (CID 89360213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).