[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate

C14H17F3O5S2 — CID 86671334

IUPAC[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3O5S2/c1-23(18,19)22-11-5-7-12(8-6-11)24(20,21)13-4-2-3-10(9-13)14(15,16)17/h2-4,9,11-12H,5-8H2,1H3
InChIKeyPKXBUWRRJWJECG-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.77
Rot. Bonds4

About [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate

[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate (PubChem CID 86671334) has the molecular formula C14H17F3O5S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
PubChem CID86671334
Molecular FormulaC14H17F3O5S2
Molecular Weight386.41 g/mol
Exact Mass386.05
IUPAC Name[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3O5S2/c1-23(18,19)22-11-5-7-12(8-6-11)24(20,21)13-4-2-3-10(9-13)14(15,16)17/h2-4,9,11-12H,5-8H2,1H3
InChIKeyPKXBUWRRJWJECG-UHFFFAOYSA-N
XLogP2.77
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,2,2-Trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
CID 135005105
6,6-Difluoro-5-methyl-6-(phenylsulfonyl)hexyl 4-methylbenzenesulfonate
CID 163297652
3-(Difluoro(phenylsulfonyl)methyl)cyclopentyl 4-methylbenzenesulfonate
CID 163297719
6,6-Difluoro-6-(phenylsulfonyl)hexyl 4-methylbenzenesulfonate
CID 163297727
5,5-Difluoro-3-methyl-5-(phenylsulfonyl)pentyl 4-methylbenzenesulfonate
CID 163297786
[(1R,2R)-2-[benzenesulfonyl(difluoro)methyl]sulfanylcyclohexyl] 4-methylbenzenesulfonate
CID 176438309
[(Z)-5-fluoro-6-(4-methylphenyl)sulfonylhex-5-enyl] methanesulfonate
CID 177852158
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
1-(2-Propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene
CID 71865106
3-[3-(Trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
[(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate
CID 44541392
[4-(2,2,2-Trifluoroethylsulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 57832295

Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
The IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate (CID 86671334) is [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
The canonical SMILES for [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
The InChIKey is PKXBUWRRJWJECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S2/c1-23(18,19)22-11-5-7-12(8-6-11)24(20,21)13-4-2-3-10(9-13)14(15,16)17/h2-4,9,11-12H,5-8H2,1H3.
What are the key properties of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate has a molecular weight of 386.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate is sourced from PubChem (CID 86671334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).