[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate

C19H22O6S2 — CID 139842122

IUPAC[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(OS(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22O6S2/c1-15-7-13-19(14-8-15)27(22,23)25-17-11-9-16(10-12-17)24-26(20,21)18-5-3-2-4-6-18/h2-8,13-14,16-17H,9-12H2,1H3
InChIKeyFDSMQGFWXPPEMN-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.42
Rot. Bonds6

About [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 139842122) has the molecular formula C19H22O6S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
PubChem CID139842122
Molecular FormulaC19H22O6S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Name[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(OS(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22O6S2/c1-15-7-13-19(14-8-15)27(22,23)25-17-11-9-16(10-12-17)24-26(20,21)18-5-3-2-4-6-18/h2-8,13-14,16-17H,9-12H2,1H3
InChIKeyFDSMQGFWXPPEMN-UHFFFAOYSA-N
XLogP3.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.42
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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Related Compounds

cyclooctyl benzenesulfonate
CID 89439910
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
CID 172832432
CID 172832432
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate (CID 139842122) is [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(OS(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is FDSMQGFWXPPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S2/c1-15-7-13-19(14-8-15)27(22,23)25-17-11-9-16(10-12-17)24-26(20,21)18-5-3-2-4-6-18/h2-8,13-14,16-17H,9-12H2,1H3.
What are the key properties of [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate?
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 410.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139842122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).