(2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid

C10H12O5S — CID 12761562

IUPAC(2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyQXYOROBKCZWFKK-QMMMGPOBSA-N
MW244.27 g/mol
LogP1.17
Rot. Bonds4

About (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid

(2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid (PubChem CID 12761562) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid
PubChem CID12761562
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name(2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyQXYOROBKCZWFKK-QMMMGPOBSA-N
XLogP1.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.17
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 (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid (CID 12761562) is (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid is Cc1ccc(S(=O)(=O)O[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid?
The InChIKey is QXYOROBKCZWFKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12O5S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid?
(2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid has a molecular weight of 244.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfonyloxypropanoic acid is sourced from PubChem (CID 12761562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).