3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol

C11H14F2O3S2 — CID 66104428

IUPAC3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H14F2O3S2/c1-8(6-14)7-17-9-4-2-3-5-10(9)18(15,16)11(12)13/h2-5,8,11,14H,6-7H2,1H3
InChIKeyIVHWFDYUKIJBQV-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.40
Rot. Bonds6

About 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol

3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66104428) has the molecular formula C11H14F2O3S2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID66104428
Molecular FormulaC11H14F2O3S2
Molecular Weight296.36 g/mol
Exact Mass296.04
IUPAC Name3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H14F2O3S2/c1-8(6-14)7-17-9-4-2-3-5-10(9)18(15,16)11(12)13/h2-5,8,11,14H,6-7H2,1H3
InChIKeyIVHWFDYUKIJBQV-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
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2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
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3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
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3-(benzenesulfonyl)-2-methylpropan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol (CID 66104428) is 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is IVHWFDYUKIJBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3S2/c1-8(6-14)7-17-9-4-2-3-5-10(9)18(15,16)11(12)13/h2-5,8,11,14H,6-7H2,1H3.
What are the key properties of 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol?
3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 296.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfonyl)phenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66104428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).