5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol

C31H28ClF3O6S2 — CID 90752864

IUPAC5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol
SMILESCc1ccccc1S(=O)(=O)c1ccc(C(O)(CCC(C)(O)c2ccc(S(=O)(=O)c3ccccc3Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H28ClF3O6S2/c1-21-7-3-5-9-27(21)42(38,39)24-17-13-23(14-18-24)30(37,31(33,34)35)20-19-29(2,36)22-11-15-25(16-12-22)43(40,41)28-10-6-4-8-26(28)32/h3-18,36-37H,19-20H2,1-2H3
InChIKeyMHWRCXXXRVXVOQ-UHFFFAOYSA-N
MW653.14 g/mol
LogP6.75
Rot. Bonds9

About 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol

5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol (PubChem CID 90752864) has the molecular formula C31H28ClF3O6S2 and a molecular weight of 653.14 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol
PubChem CID90752864
Molecular FormulaC31H28ClF3O6S2
Molecular Weight653.14 g/mol
Exact Mass652.10
IUPAC Name5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol
SMILESCc1ccccc1S(=O)(=O)c1ccc(C(O)(CCC(C)(O)c2ccc(S(=O)(=O)c3ccccc3Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H28ClF3O6S2/c1-21-7-3-5-9-27(21)42(38,39)24-17-13-23(14-18-24)30(37,31(33,34)35)20-19-29(2,36)22-11-15-25(16-12-22)43(40,41)28-10-6-4-8-26(28)32/h3-18,36-37H,19-20H2,1-2H3
InChIKeyMHWRCXXXRVXVOQ-UHFFFAOYSA-N
XLogP6.75
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.14
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol?
The IUPAC name of 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol (CID 90752864) is 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol.
What is the SMILES notation for 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol?
The canonical SMILES for 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol is Cc1ccccc1S(=O)(=O)c1ccc(C(O)(CCC(C)(O)c2ccc(S(=O)(=O)c3ccccc3Cl)cc2)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol?
The InChIKey is MHWRCXXXRVXVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3O6S2/c1-21-7-3-5-9-27(21)42(38,39)24-17-13-23(14-18-24)30(37,31(33,34)35)20-19-29(2,36)22-11-15-25(16-12-22)43(40,41)28-10-6-4-8-26(28)32/h3-18,36-37H,19-20H2,1-2H3.
What are the key properties of 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol?
5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol has a molecular weight of 653.14 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]hexane-2,5-diol is sourced from PubChem (CID 90752864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).