1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol

C12H16F2O3S — CID 14291994

IUPAC1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16F2O3S/c1-11(2,3)10(15)12(13,14)18(16,17)9-7-5-4-6-8-9/h4-8,10,15H,1-3H3
InChIKeyNBBXOCALLDQUHU-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.46
Rot. Bonds3

About 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol

1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol (PubChem CID 14291994) has the molecular formula C12H16F2O3S and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol
PubChem CID14291994
Molecular FormulaC12H16F2O3S
Molecular Weight278.32 g/mol
Exact Mass278.08
IUPAC Name1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16F2O3S/c1-11(2,3)10(15)12(13,14)18(16,17)9-7-5-4-6-8-9/h4-8,10,15H,1-3H3
InChIKeyNBBXOCALLDQUHU-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11127286
1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
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1-(Benzenesulfonyl)propan-2-ol
CID 547258
2-Propanol, 1,1,1-trifluoro-3-(phenylsulfonyl)-
CID 10515074
1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
CID 14291993
Rac-2-benzenesulfonyl-2-methyl-3-trifluoromethyl-oxirane
CID 21100322
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
1,1-Bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-ol
CID 101783933
4,4-Difluoro-4-(phenylsulfonimidoyl)butan-2-ol
CID 101878066
((1,1-Difluoro-4,4-dimethylpentyl)sulfonyl)benzene
CID 163297685
((1,1-Difluoro-2,2,3-trimethylbutyl)sulfonyl)benzene
CID 163297701
3-(Benzenesulfonyl)but-3-en-2-ol
CID 11106680

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol (CID 14291994) is 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol?
The InChIKey is NBBXOCALLDQUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3S/c1-11(2,3)10(15)12(13,14)18(16,17)9-7-5-4-6-8-9/h4-8,10,15H,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol?
1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol has a molecular weight of 278.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 14291994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).