4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C23H27O5S- — CID 140708468

IUPAC4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H28O5S/c1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H,25,26,27)/p-1
InChIKeyUZKFPKPEJXEGPE-UHFFFAOYSA-M
MW415.53 g/mol
LogP5.29
Rot. Bonds5

About 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 140708468) has the molecular formula C23H27O5S- and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID140708468
Molecular FormulaC23H27O5S-
Molecular Weight415.53 g/mol
Exact Mass415.16
IUPAC Name4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H28O5S/c1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H,25,26,27)/p-1
InChIKeyUZKFPKPEJXEGPE-UHFFFAOYSA-M
XLogP5.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Isopropyl-5-methylphenyl benzoate
CID 11345820
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
(5-Methyl-2-propan-2-ylphenyl) 4-methylbenzoate
CID 835555
5-Methyl-2-(methylethyl)phenyl 4-phenylbenzoate
CID 3091221
Phenyl 2-{[(2-methylphenyl)sulfonyl]oxy}benzoate
CID 3574315
5-Isopropyl-2-methylphenyl benzoate
CID 836527
1,4-Benzenedicarboxylic acid, 2-((diethylamino)sulfonyl)-, diphenyl ester
CID 3042421
Methyl 2-(fluorosulfonyl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylate
CID 171990088
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 4-(4-octylcyclohexyl)benzoate
CID 88523420
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 4-(4-ethylcyclohexyl)benzoate
CID 88523421

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 140708468) is 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is UZKFPKPEJXEGPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28O5S/c1-15(2)20-14-21(16(3)13-22(20)29(25,26)27)28-23(24)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-15,17H,4-8H2,1-3H3,(H,25,26,27)/p-1.
What are the key properties of 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 415.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 140708468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).