2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid

C21H18O5S — CID 174510150

IUPAC2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid
SMILESCc1ccc(S(=O)(=O)OC(C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O5S/c1-16-12-14-19(15-13-16)27(24,25)26-21(20(22)23,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H,22,23)
InChIKeyZUELHTZWTDRTQU-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.73
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid

2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid (PubChem CID 174510150) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid
PubChem CID174510150
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid
SMILESCc1ccc(S(=O)(=O)OC(C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O5S/c1-16-12-14-19(15-13-16)27(24,25)26-21(20(22)23,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H,22,23)
InChIKeyZUELHTZWTDRTQU-UHFFFAOYSA-N
XLogP3.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid (CID 174510150) is 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid is Cc1ccc(S(=O)(=O)OC(C(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid?
The InChIKey is ZUELHTZWTDRTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-16-12-14-19(15-13-16)27(24,25)26-21(20(22)23,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3,(H,22,23).
What are the key properties of 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid?
2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid has a molecular weight of 382.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyloxy-2,2-diphenylacetic acid is sourced from PubChem (CID 174510150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).