3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol

C9H9F3O3S — CID 10515074

IUPAC3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol
SMILESO=S(=O)(CC(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)8(13)6-16(14,15)7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKeyZTBOGMMAFHQXIG-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.38
Rot. Bonds3

About 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol

3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 10515074) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol
PubChem CID10515074
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol
SMILESO=S(=O)(CC(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)8(13)6-16(14,15)7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKeyZTBOGMMAFHQXIG-UHFFFAOYSA-N
XLogP1.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol (CID 10515074) is 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol is O=S(=O)(CC(O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZTBOGMMAFHQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c10-9(11,12)8(13)6-16(14,15)7-4-2-1-3-5-7/h1-5,8,13H,6H2.
What are the key properties of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol?
3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 254.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10515074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).