2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol

C21H16ClF3O3S — CID 56932983

IUPAC2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/C21H16ClF3O3S/c1-20(26,21(23,24)25)16-10-7-14(8-11-16)15-9-12-19(18(22)13-15)29(27,28)17-5-3-2-4-6-17/h2-13,26H,1H3
InChIKeyUAZQWMWJTVBFHG-UHFFFAOYSA-N
MW440.87 g/mol
LogP5.61
Rot. Bonds4

About 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 56932983) has the molecular formula C21H16ClF3O3S and a molecular weight of 440.87 g/mol. Its IUPAC name is 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID56932983
Molecular FormulaC21H16ClF3O3S
Molecular Weight440.87 g/mol
Exact Mass440.05
IUPAC Name2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/C21H16ClF3O3S/c1-20(26,21(23,24)25)16-10-7-14(8-11-16)15-9-12-19(18(22)13-15)29(27,28)17-5-3-2-4-6-17/h2-13,26H,1H3
InChIKeyUAZQWMWJTVBFHG-UHFFFAOYSA-N
XLogP5.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.87
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 56932983) is 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UAZQWMWJTVBFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3O3S/c1-20(26,21(23,24)25)16-10-7-14(8-11-16)15-9-12-19(18(22)13-15)29(27,28)17-5-3-2-4-6-17/h2-13,26H,1H3.
What are the key properties of 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 440.87 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 56932983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).