[4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate

C27H36O6S2 — CID 19856993

IUPAC[4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate
SMILESCC(C)(C1CCC(OS(=O)(=O)c2ccccc2)CC1)C1CCC(OS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H36O6S2/c1-27(2,21-13-17-23(18-14-21)32-34(28,29)25-9-5-3-6-10-25)22-15-19-24(20-16-22)33-35(30,31)26-11-7-4-8-12-26/h3-12,21-24H,13-20H2,1-2H3
InChIKeyWXGPNFDPAVIBFP-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.94
Rot. Bonds8

About [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate

[4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate (PubChem CID 19856993) has the molecular formula C27H36O6S2 and a molecular weight of 520.71 g/mol. Its IUPAC name is [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate
PubChem CID19856993
Molecular FormulaC27H36O6S2
Molecular Weight520.71 g/mol
Exact Mass520.20
IUPAC Name[4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate
SMILESCC(C)(C1CCC(OS(=O)(=O)c2ccccc2)CC1)C1CCC(OS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H36O6S2/c1-27(2,21-13-17-23(18-14-21)32-34(28,29)25-9-5-3-6-10-25)22-15-19-24(20-16-22)33-35(30,31)26-11-7-4-8-12-26/h3-12,21-24H,13-20H2,1-2H3
InChIKeyWXGPNFDPAVIBFP-UHFFFAOYSA-N
XLogP5.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate?
The IUPAC name of [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate (CID 19856993) is [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate?
The canonical SMILES for [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate is CC(C)(C1CCC(OS(=O)(=O)c2ccccc2)CC1)C1CCC(OS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate?
The InChIKey is WXGPNFDPAVIBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6S2/c1-27(2,21-13-17-23(18-14-21)32-34(28,29)25-9-5-3-6-10-25)22-15-19-24(20-16-22)33-35(30,31)26-11-7-4-8-12-26/h3-12,21-24H,13-20H2,1-2H3.
What are the key properties of [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate?
[4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate has a molecular weight of 520.71 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(benzenesulfonyloxy)cyclohexyl]propan-2-yl]cyclohexyl] benzenesulfonate is sourced from PubChem (CID 19856993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).