2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol

C17H18F2O6S2 — CID 68500570

IUPAC2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol
SMILESCc1ccc(S(=O)(=O)C(O)C(F)(F)C(O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18F2O6S2/c1-11-3-7-13(8-4-11)26(22,23)15(20)17(18,19)16(21)27(24,25)14-9-5-12(2)6-10-14/h3-10,15-16,20-21H,1-2H3
InChIKeyLIQUZVFQYZBURY-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.82
Rot. Bonds6

About 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol

2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol (PubChem CID 68500570) has the molecular formula C17H18F2O6S2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol.

Molecular Properties

Compound Name2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol
PubChem CID68500570
Molecular FormulaC17H18F2O6S2
Molecular Weight420.46 g/mol
Exact Mass420.05
IUPAC Name2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol
SMILESCc1ccc(S(=O)(=O)C(O)C(F)(F)C(O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18F2O6S2/c1-11-3-7-13(8-4-11)26(22,23)15(20)17(18,19)16(21)27(24,25)14-9-5-12(2)6-10-14/h3-10,15-16,20-21H,1-2H3
InChIKeyLIQUZVFQYZBURY-UHFFFAOYSA-N
XLogP1.82
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-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 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol?
The IUPAC name of 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol (CID 68500570) is 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol.
What is the SMILES notation for 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol?
The canonical SMILES for 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol is Cc1ccc(S(=O)(=O)C(O)C(F)(F)C(O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol?
The InChIKey is LIQUZVFQYZBURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O6S2/c1-11-3-7-13(8-4-11)26(22,23)15(20)17(18,19)16(21)27(24,25)14-9-5-12(2)6-10-14/h3-10,15-16,20-21H,1-2H3.
What are the key properties of 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol?
2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol has a molecular weight of 420.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,3-bis-(4-methylphenyl)sulfonylpropane-1,3-diol is sourced from PubChem (CID 68500570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).