1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol

C10H12F2O3S — CID 11448070

IUPAC1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12F2O3S/c1-9(2,13)10(11,12)16(14,15)8-6-4-3-5-7-8/h3-7,13H,1-2H3
InChIKeyMWJRCNUUIPOQFK-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.82
Rot. Bonds3

About 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol

1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 11448070) has the molecular formula C10H12F2O3S and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol
PubChem CID11448070
Molecular FormulaC10H12F2O3S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol
SMILESCC(C)(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12F2O3S/c1-9(2,13)10(11,12)16(14,15)8-6-4-3-5-7-8/h3-7,13H,1-2H3
InChIKeyMWJRCNUUIPOQFK-UHFFFAOYSA-N
XLogP1.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(Benzenesulfonyl)-1,1,1-trifluoropropan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol (CID 11448070) is 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol is CC(C)(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is MWJRCNUUIPOQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3S/c1-9(2,13)10(11,12)16(14,15)8-6-4-3-5-7-8/h3-7,13H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol?
1-(benzenesulfonyl)-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 250.27 g/mol, XLogP of 1.82, 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-2-methylpropan-2-ol is sourced from PubChem (CID 11448070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).