1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide

C13H10F3NO3S2 — CID 71383631

IUPAC1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide
SMILESO=S(=O)(Nc1ccc(O)cc1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO3S2/c14-13(15,16)22(19,20)17-11-7-6-9(18)8-12(11)21-10-4-2-1-3-5-10/h1-8,17-18H
InChIKeyFKQXDFJIVNTTPQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.80
Rot. Bonds4

About 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide

1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide (PubChem CID 71383631) has the molecular formula C13H10F3NO3S2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide
PubChem CID71383631
Molecular FormulaC13H10F3NO3S2
Molecular Weight349.36 g/mol
Exact Mass349.01
IUPAC Name1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide
SMILESO=S(=O)(Nc1ccc(O)cc1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H10F3NO3S2/c14-13(15,16)22(19,20)17-11-7-6-9(18)8-12(11)21-10-4-2-1-3-5-10/h1-8,17-18H
InChIKeyFKQXDFJIVNTTPQ-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide (CID 71383631) is 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide is O=S(=O)(Nc1ccc(O)cc1Sc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide?
The InChIKey is FKQXDFJIVNTTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S2/c14-13(15,16)22(19,20)17-11-7-6-9(18)8-12(11)21-10-4-2-1-3-5-10/h1-8,17-18H.
What are the key properties of 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide?
1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide has a molecular weight of 349.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(4-hydroxy-2-phenylsulfanylphenyl)methanesulfonamide is sourced from PubChem (CID 71383631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).