2-(2-methylphenyl)sulfonyloxypentanoic acid

C12H16O5S — CID 87962042

IUPAC2-(2-methylphenyl)sulfonyloxypentanoic acid
SMILESCCCC(OS(=O)(=O)c1ccccc1C)C(=O)O
InChIInChI=1S/C12H16O5S/c1-3-6-10(12(13)14)17-18(15,16)11-8-5-4-7-9(11)2/h4-5,7-8,10H,3,6H2,1-2H3,(H,13,14)
InChIKeyQDQGLDOCAJKZNS-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.95
Rot. Bonds6

About 2-(2-methylphenyl)sulfonyloxypentanoic acid

2-(2-methylphenyl)sulfonyloxypentanoic acid (PubChem CID 87962042) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfonyloxypentanoic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfonyloxypentanoic acid
PubChem CID87962042
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-(2-methylphenyl)sulfonyloxypentanoic acid
SMILESCCCC(OS(=O)(=O)c1ccccc1C)C(=O)O
InChIInChI=1S/C12H16O5S/c1-3-6-10(12(13)14)17-18(15,16)11-8-5-4-7-9(11)2/h4-5,7-8,10H,3,6H2,1-2H3,(H,13,14)
InChIKeyQDQGLDOCAJKZNS-UHFFFAOYSA-N
XLogP1.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.95
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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Related Compounds

[(2S)-octan-2-yl] 2-methylbenzenesulfonate
CID 88517685
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
CID 175027563
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
1,2,2-trifluoroethyl 2-methylbenzenesulfonate
CID 175154901
tridecyl 2-methylbenzenesulfonate
CID 173454644
[4-[1-[3,5-difluoro-4-(2-methylphenyl)sulfonyloxyphenyl]propyl]-2,6-difluorophenyl] 2-methylbenzenesulfonate
CID 87590333
4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
CID 64693402
(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
CID 23443884
CID 173257865
CID 173257865
2-(2-methoxyphenyl)sulfonylpentanoic acid
CID 83037663
2-(benzenecarbonothioyloxy)pentanoic acid
CID 174841835

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfonyloxypentanoic acid?
The IUPAC name of 2-(2-methylphenyl)sulfonyloxypentanoic acid (CID 87962042) is 2-(2-methylphenyl)sulfonyloxypentanoic acid.
What is the SMILES notation for 2-(2-methylphenyl)sulfonyloxypentanoic acid?
The canonical SMILES for 2-(2-methylphenyl)sulfonyloxypentanoic acid is CCCC(OS(=O)(=O)c1ccccc1C)C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)sulfonyloxypentanoic acid?
The InChIKey is QDQGLDOCAJKZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-3-6-10(12(13)14)17-18(15,16)11-8-5-4-7-9(11)2/h4-5,7-8,10H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-methylphenyl)sulfonyloxypentanoic acid?
2-(2-methylphenyl)sulfonyloxypentanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfonyloxypentanoic acid is sourced from PubChem (CID 87962042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).