(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate

C19H28O3S — CID 18989073

IUPAC(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2C2CCCCC2)cc1
InChIInChI=1S/C19H28O3S/c1-15-11-13-17(14-12-15)23(20,21)22-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h11-14,16,18-19H,2-10H2,1H3
InChIKeyLIBWXNXNZUZCIU-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.84
Rot. Bonds4

About (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate

(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate (PubChem CID 18989073) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
PubChem CID18989073
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2C2CCCCC2)cc1
InChIInChI=1S/C19H28O3S/c1-15-11-13-17(14-12-15)23(20,21)22-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h11-14,16,18-19H,2-10H2,1H3
InChIKeyLIBWXNXNZUZCIU-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
CID 98626241

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate (CID 18989073) is (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCCC2C2CCCCC2)cc1.
What is the InChIKey of (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate?
The InChIKey is LIBWXNXNZUZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S/c1-15-11-13-17(14-12-15)23(20,21)22-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h11-14,16,18-19H,2-10H2,1H3.
What are the key properties of (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate?
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 336.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 18989073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).