4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate

C25H31O5S- — CID 140708484

IUPAC4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H32O5S/c1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-18H,5-9H2,1-4H3,(H,27,28,29)/p-1
InChIKeyYQQHCHOVUDCGOW-UHFFFAOYSA-M
MW443.59 g/mol
LogP6.10
Rot. Bonds6

About 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate

4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate (PubChem CID 140708484) has the molecular formula C25H31O5S- and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate
PubChem CID140708484
Molecular FormulaC25H31O5S-
Molecular Weight443.59 g/mol
Exact Mass443.19
IUPAC Name4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H32O5S/c1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-18H,5-9H2,1-4H3,(H,27,28,29)/p-1
InChIKeyYQQHCHOVUDCGOW-UHFFFAOYSA-M
XLogP6.10
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.10
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'}

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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-2,5-di(propan-2-yl)benzenesulfonate?
The IUPAC name of 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate (CID 140708484) is 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate.
What is the SMILES notation for 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate?
The canonical SMILES for 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate is CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate?
The InChIKey is YQQHCHOVUDCGOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32O5S/c1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-18H,5-9H2,1-4H3,(H,27,28,29)/p-1.
What are the key properties of 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate?
4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate has a molecular weight of 443.59 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 140708484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).