benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate

C25H26O5S — CID 18924635

IUPACbenzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)OC(c2ccccc2)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H26O5S/c1-18(2)23(30-31(27,28)22-16-14-19(3)15-17-22)25(26)29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,23-24H,1-3H3
InChIKeyREDKASTXCSEBAF-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.06
Rot. Bonds8

About benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate

benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 18924635) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namebenzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID18924635
Molecular FormulaC25H26O5S
Molecular Weight438.55 g/mol
Exact Mass438.15
IUPAC Namebenzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)OC(c2ccccc2)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H26O5S/c1-18(2)23(30-31(27,28)22-16-14-19(3)15-17-22)25(26)29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,23-24H,1-3H3
InChIKeyREDKASTXCSEBAF-UHFFFAOYSA-N
XLogP5.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate (CID 18924635) is benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate is Cc1ccc(S(=O)(=O)OC(C(=O)OC(c2ccccc2)c2ccccc2)C(C)C)cc1.
What is the InChIKey of benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is REDKASTXCSEBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5S/c1-18(2)23(30-31(27,28)22-16-14-19(3)15-17-22)25(26)29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,23-24H,1-3H3.
What are the key properties of benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate?
benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 438.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 18924635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).