1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol

C11H14F2O5S2 — CID 167908895

IUPAC1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol
SMILESCC(O)CS(=O)(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H14F2O5S2/c1-8(14)6-19(15,16)7-9-2-4-10(5-3-9)20(17,18)11(12)13/h2-5,8,11,14H,6-7H2,1H3
InChIKeyGWMIAKXRYWQSJN-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.98
Rot. Bonds6

About 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol

1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol (PubChem CID 167908895) has the molecular formula C11H14F2O5S2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol
PubChem CID167908895
Molecular FormulaC11H14F2O5S2
Molecular Weight328.36 g/mol
Exact Mass328.03
IUPAC Name1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol
SMILESCC(O)CS(=O)(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H14F2O5S2/c1-8(14)6-19(15,16)7-9-2-4-10(5-3-9)20(17,18)11(12)13/h2-5,8,11,14H,6-7H2,1H3
InChIKeyGWMIAKXRYWQSJN-UHFFFAOYSA-N
XLogP0.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol?
The IUPAC name of 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol (CID 167908895) is 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol.
What is the SMILES notation for 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol?
The canonical SMILES for 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol is CC(O)CS(=O)(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol?
The InChIKey is GWMIAKXRYWQSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O5S2/c1-8(14)6-19(15,16)7-9-2-4-10(5-3-9)20(17,18)11(12)13/h2-5,8,11,14H,6-7H2,1H3.
What are the key properties of 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol?
1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol has a molecular weight of 328.36 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol is sourced from PubChem (CID 167908895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).