[3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate

C27H28O8S2 — CID 178076443

IUPAC[3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate
SMILESO=C(OC1CC(OS(=O)(=O)Cc2ccccc2)CC(OS(=O)(=O)Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H28O8S2/c28-27(23-14-8-3-9-15-23)33-24-16-25(34-36(29,30)19-21-10-4-1-5-11-21)18-26(17-24)35-37(31,32)20-22-12-6-2-7-13-22/h1-15,24-26H,16-20H2
InChIKeyCCZAAYRBLCVROC-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.23
Rot. Bonds10

About [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate

[3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate (PubChem CID 178076443) has the molecular formula C27H28O8S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate.

Molecular Properties

Compound Name[3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate
PubChem CID178076443
Molecular FormulaC27H28O8S2
Molecular Weight544.65 g/mol
Exact Mass544.12
IUPAC Name[3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate
SMILESO=C(OC1CC(OS(=O)(=O)Cc2ccccc2)CC(OS(=O)(=O)Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H28O8S2/c28-27(23-14-8-3-9-15-23)33-24-16-25(34-36(29,30)19-21-10-4-1-5-11-21)18-26(17-24)35-37(31,32)20-22-12-6-2-7-13-22/h1-15,24-26H,16-20H2
InChIKeyCCZAAYRBLCVROC-UHFFFAOYSA-N
XLogP4.23
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylcyclohexyl) benzoate
CID 15157091
2-[(1S,2S,4S)-4-benzoyloxy-2-hydroxycyclopentyl]acetic acid
CID 22795466
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(3-phenylmethoxycyclobutyl) ethanesulfonate
CID 87670709
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
(4-methoxycyclohexyl) benzoate
CID 101493670
[3-[methoxy(methyl)carbamoyl]cyclobutyl] benzoate
CID 176887704
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate?
The IUPAC name of [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate (CID 178076443) is [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate.
What is the SMILES notation for [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate?
The canonical SMILES for [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate is O=C(OC1CC(OS(=O)(=O)Cc2ccccc2)CC(OS(=O)(=O)Cc2ccccc2)C1)c1ccccc1.
What is the InChIKey of [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate?
The InChIKey is CCZAAYRBLCVROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8S2/c28-27(23-14-8-3-9-15-23)33-24-16-25(34-36(29,30)19-21-10-4-1-5-11-21)18-26(17-24)35-37(31,32)20-22-12-6-2-7-13-22/h1-15,24-26H,16-20H2.
What are the key properties of [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate?
[3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate has a molecular weight of 544.65 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(benzylsulfonyloxy)cyclohexyl] benzoate is sourced from PubChem (CID 178076443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).