2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol

C15H13F3O3S — CID 52944762

IUPAC2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C15H13F3O3S/c1-14(19,15(16,17)18)11-7-9-13(10-8-11)22(20,21)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyXZLCPBLFTOQEGN-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.29
Rot. Bonds3

About 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 52944762) has the molecular formula C15H13F3O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID52944762
Molecular FormulaC15H13F3O3S
Molecular Weight330.33 g/mol
Exact Mass330.05
IUPAC Name2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C15H13F3O3S/c1-14(19,15(16,17)18)11-7-9-13(10-8-11)22(20,21)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyXZLCPBLFTOQEGN-UHFFFAOYSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol (CID 52944762) is 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is XZLCPBLFTOQEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3S/c1-14(19,15(16,17)18)11-7-9-13(10-8-11)22(20,21)12-5-3-2-4-6-12/h2-10,19H,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 330.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 52944762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).