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

C42H32Cl2F6O6S2 — CID 159388893

IUPAC(2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F.C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/2C21H16ClF3O3S/c2*1-20(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*2-13,26H,1H3/t2*20-/m10/s1
InChIKeyLLVZUUMIWKYWLO-ZCLATKBISA-N
MW881.74 g/mol
LogP11.22
Rot. Bonds8

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

(2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 159388893) has the molecular formula C42H32Cl2F6O6S2 and a molecular weight of 881.74 g/mol. Its IUPAC name is (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID159388893
Molecular FormulaC42H32Cl2F6O6S2
Molecular Weight881.74 g/mol
Exact Mass880.09
IUPAC Name(2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F.C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F
InChIInChI=1S/2C21H16ClF3O3S/c2*1-20(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*2-13,26H,1H3/t2*20-/m10/s1
InChIKeyLLVZUUMIWKYWLO-ZCLATKBISA-N
XLogP11.22
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.74
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 159388893) is (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F.C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccccc3)c(Cl)c2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LLVZUUMIWKYWLO-ZCLATKBISA-N. The full InChI is InChI=1S/2C21H16ClF3O3S/c2*1-20(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*2-13,26H,1H3/t2*20-/m10/s1.
What are the key properties of (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 881.74 g/mol, XLogP of 11.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol;(2R)-2-[4-[4-(benzenesulfonyl)-3-chlorophenyl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 159388893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).