1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol

C17H24F2O3S — CID 11359958

IUPAC1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)(C(F)(F)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24F2O3S/c1-15(2,3)13-9-11-16(20,12-10-13)17(18,19)23(21,22)14-7-5-4-6-8-14/h4-8,13,20H,9-12H2,1-3H3
InChIKeyIPLUFKPBVBIHNI-UHFFFAOYSA-N
MW346.44 g/mol
LogP4.02
Rot. Bonds3

About 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol

1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol (PubChem CID 11359958) has the molecular formula C17H24F2O3S and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol
PubChem CID11359958
Molecular FormulaC17H24F2O3S
Molecular Weight346.44 g/mol
Exact Mass346.14
IUPAC Name1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)(C(F)(F)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24F2O3S/c1-15(2,3)13-9-11-16(20,12-10-13)17(18,19)23(21,22)14-7-5-4-6-8-14/h4-8,13,20H,9-12H2,1-3H3
InChIKeyIPLUFKPBVBIHNI-UHFFFAOYSA-N
XLogP4.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Allyl-2-methyl-1-((phenylsulfinyl)methyl)cyclohexanol
CID 363790
1-[Benzenesulfonyl(difluoro)methyl]cyclooctan-1-ol
CID 11220863
7-[Benzenesulfonyl(difluoro)methyl]tridecan-7-ol
CID 11474785
alpha-(Phenylsulfonyldifluoromethyl)cyclohexanemethanol
CID 19804783
4-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol
CID 58344099
2-[4-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]propan-2-ol
CID 58344108
2-[3-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
CID 58344122
2-[(1S,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
CID 58344187
2-[(3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
CID 58344203
2-[(1S,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
CID 58344239
2-[(1S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
CID 58344240
2-[(1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]propan-2-ol
CID 58344303

Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol?
The IUPAC name of 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol (CID 11359958) is 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol.
What is the SMILES notation for 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol?
The canonical SMILES for 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol is CC(C)(C)C1CCC(O)(C(F)(F)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol?
The InChIKey is IPLUFKPBVBIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O3S/c1-15(2,3)13-9-11-16(20,12-10-13)17(18,19)23(21,22)14-7-5-4-6-8-14/h4-8,13,20H,9-12H2,1-3H3.
What are the key properties of 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol?
1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol has a molecular weight of 346.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol is sourced from PubChem (CID 11359958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).