3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol

C16H15F3O3S2 — CID 19939306

IUPAC3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(CSc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C16H15F3O3S2/c1-15(20,16(17,18)19)11-23-12-7-9-14(10-8-12)24(21,22)13-5-3-2-4-6-13/h2-10,20H,11H2,1H3
InChIKeyOJFKWXXPLTVUBW-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.92
Rot. Bonds5

About 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol

3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 19939306) has the molecular formula C16H15F3O3S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID19939306
Molecular FormulaC16H15F3O3S2
Molecular Weight376.42 g/mol
Exact Mass376.04
IUPAC Name3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(CSc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C16H15F3O3S2/c1-15(20,16(17,18)19)11-23-12-7-9-14(10-8-12)24(21,22)13-5-3-2-4-6-13/h2-10,20H,11H2,1H3
InChIKeyOJFKWXXPLTVUBW-UHFFFAOYSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol (CID 19939306) is 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol is CC(O)(CSc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is OJFKWXXPLTVUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S2/c1-15(20,16(17,18)19)11-23-12-7-9-14(10-8-12)24(21,22)13-5-3-2-4-6-13/h2-10,20H,11H2,1H3.
What are the key properties of 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol?
3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 376.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)phenyl]sulfanyl-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 19939306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).