2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid

C19H22O5S — CID 87268616

IUPAC2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid
SMILESCCCCC(OS(=O)(=O)c1ccc(C)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H22O5S/c1-3-4-14-19(18(20)21,16-8-6-5-7-9-16)24-25(22,23)17-12-10-15(2)11-13-17/h5-13H,3-4,14H2,1-2H3,(H,20,21)
InChIKeyIMQLGRWGDFJMSQ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.87
Rot. Bonds8

About 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid

2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid (PubChem CID 87268616) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid
PubChem CID87268616
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid
SMILESCCCCC(OS(=O)(=O)c1ccc(C)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H22O5S/c1-3-4-14-19(18(20)21,16-8-6-5-7-9-16)24-25(22,23)17-12-10-15(2)11-13-17/h5-13H,3-4,14H2,1-2H3,(H,20,21)
InChIKeyIMQLGRWGDFJMSQ-UHFFFAOYSA-N
XLogP3.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.87
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-phenylhexanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid (CID 87268616) is 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid is CCCCC(OS(=O)(=O)c1ccc(C)cc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid?
The InChIKey is IMQLGRWGDFJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-3-4-14-19(18(20)21,16-8-6-5-7-9-16)24-25(22,23)17-12-10-15(2)11-13-17/h5-13H,3-4,14H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid?
2-(4-methylphenyl)sulfonyloxy-2-phenylhexanoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.87, 8 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-phenylhexanoic acid is sourced from PubChem (CID 87268616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).