(4-methylphenyl)methylsulfonylmethylphosphonic acid

C9H13O5PS — CID 141044497

IUPAC(4-methylphenyl)methylsulfonylmethylphosphonic acid
SMILESCc1ccc(CS(=O)(=O)CP(=O)(O)O)cc1
InChIInChI=1S/C9H13O5PS/c1-8-2-4-9(5-3-8)6-16(13,14)7-15(10,11)12/h2-5H,6-7H2,1H3,(H2,10,11,12)
InChIKeyIKYYXXBJPGOANT-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.05
Rot. Bonds4

About (4-methylphenyl)methylsulfonylmethylphosphonic acid

(4-methylphenyl)methylsulfonylmethylphosphonic acid (PubChem CID 141044497) has the molecular formula C9H13O5PS and a molecular weight of 264.24 g/mol. Its IUPAC name is (4-methylphenyl)methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name(4-methylphenyl)methylsulfonylmethylphosphonic acid
PubChem CID141044497
Molecular FormulaC9H13O5PS
Molecular Weight264.24 g/mol
Exact Mass264.02
IUPAC Name(4-methylphenyl)methylsulfonylmethylphosphonic acid
SMILESCc1ccc(CS(=O)(=O)CP(=O)(O)O)cc1
InChIInChI=1S/C9H13O5PS/c1-8-2-4-9(5-3-8)6-16(13,14)7-15(10,11)12/h2-5H,6-7H2,1H3,(H2,10,11,12)
InChIKeyIKYYXXBJPGOANT-UHFFFAOYSA-N
XLogP1.05
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methylsulfonylmethylphosphonic acid?
The IUPAC name of (4-methylphenyl)methylsulfonylmethylphosphonic acid (CID 141044497) is (4-methylphenyl)methylsulfonylmethylphosphonic acid.
What is the SMILES notation for (4-methylphenyl)methylsulfonylmethylphosphonic acid?
The canonical SMILES for (4-methylphenyl)methylsulfonylmethylphosphonic acid is Cc1ccc(CS(=O)(=O)CP(=O)(O)O)cc1.
What is the InChIKey of (4-methylphenyl)methylsulfonylmethylphosphonic acid?
The InChIKey is IKYYXXBJPGOANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O5PS/c1-8-2-4-9(5-3-8)6-16(13,14)7-15(10,11)12/h2-5H,6-7H2,1H3,(H2,10,11,12).
What are the key properties of (4-methylphenyl)methylsulfonylmethylphosphonic acid?
(4-methylphenyl)methylsulfonylmethylphosphonic acid has a molecular weight of 264.24 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 141044497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).