2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

C21H15ClF4O3S — CID 59753138

IUPAC2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H15ClF4O3S/c1-20(27,21(24,25)26)15-5-9-17(10-6-15)30(28,29)19-11-4-14(12-18(19)22)13-2-7-16(23)8-3-13/h2-12,27H,1H3
InChIKeyZSJGWMBRUBWMAK-UHFFFAOYSA-N
MW458.86 g/mol
LogP5.75
Rot. Bonds4

About 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 59753138) has the molecular formula C21H15ClF4O3S and a molecular weight of 458.86 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID59753138
Molecular FormulaC21H15ClF4O3S
Molecular Weight458.86 g/mol
Exact Mass458.04
IUPAC Name2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C21H15ClF4O3S/c1-20(27,21(24,25)26)15-5-9-17(10-6-15)30(28,29)19-11-4-14(12-18(19)22)13-2-7-16(23)8-3-13/h2-12,27H,1H3
InChIKeyZSJGWMBRUBWMAK-UHFFFAOYSA-N
XLogP5.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (CID 59753138) is 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZSJGWMBRUBWMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4O3S/c1-20(27,21(24,25)26)15-5-9-17(10-6-15)30(28,29)19-11-4-14(12-18(19)22)13-2-7-16(23)8-3-13/h2-12,27H,1H3.
What are the key properties of 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 458.86 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(4-fluorophenyl)phenyl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59753138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).