1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol

C15H15FO3S2 — CID 3799276

IUPAC1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
SMILESO=S(=O)(CC(O)CSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H15FO3S2/c16-12-6-8-14(9-7-12)20-10-13(17)11-21(18,19)15-4-2-1-3-5-15/h1-9,13,17H,10-11H2
InChIKeyNXMORFIFWZNCIS-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.75
Rot. Bonds6

About 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol

1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 3799276) has the molecular formula C15H15FO3S2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
PubChem CID3799276
Molecular FormulaC15H15FO3S2
Molecular Weight326.41 g/mol
Exact Mass326.04
IUPAC Name1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
SMILESO=S(=O)(CC(O)CSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H15FO3S2/c16-12-6-8-14(9-7-12)20-10-13(17)11-21(18,19)15-4-2-1-3-5-15/h1-9,13,17H,10-11H2
InChIKeyNXMORFIFWZNCIS-UHFFFAOYSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol (CID 3799276) is 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol is O=S(=O)(CC(O)CSc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is NXMORFIFWZNCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S2/c16-12-6-8-14(9-7-12)20-10-13(17)11-21(18,19)15-4-2-1-3-5-15/h1-9,13,17H,10-11H2.
What are the key properties of 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol?
1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 326.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 3799276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).