(4-chlorophenyl)sulfanylmethylphosphonic acid

C7H8ClO3PS — CID 86131066

IUPAC(4-chlorophenyl)sulfanylmethylphosphonic acid
SMILESO=P(O)(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C7H8ClO3PS/c8-6-1-3-7(4-2-6)13-5-12(9,10)11/h1-4H,5H2,(H2,9,10,11)
InChIKeyVSVXHBOPBSNNST-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.57
Rot. Bonds3

About (4-chlorophenyl)sulfanylmethylphosphonic acid

(4-chlorophenyl)sulfanylmethylphosphonic acid (PubChem CID 86131066) has the molecular formula C7H8ClO3PS and a molecular weight of 238.63 g/mol. Its IUPAC name is (4-chlorophenyl)sulfanylmethylphosphonic acid.

Molecular Properties

Compound Name(4-chlorophenyl)sulfanylmethylphosphonic acid
PubChem CID86131066
Molecular FormulaC7H8ClO3PS
Molecular Weight238.63 g/mol
Exact Mass237.96
IUPAC Name(4-chlorophenyl)sulfanylmethylphosphonic acid
SMILESO=P(O)(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C7H8ClO3PS/c8-6-1-3-7(4-2-6)13-5-12(9,10)11/h1-4H,5H2,(H2,9,10,11)
InChIKeyVSVXHBOPBSNNST-UHFFFAOYSA-N
XLogP2.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chlorophenyl)sulfanylmethylphosphonic acid?
The IUPAC name of (4-chlorophenyl)sulfanylmethylphosphonic acid (CID 86131066) is (4-chlorophenyl)sulfanylmethylphosphonic acid.
What is the SMILES notation for (4-chlorophenyl)sulfanylmethylphosphonic acid?
The canonical SMILES for (4-chlorophenyl)sulfanylmethylphosphonic acid is O=P(O)(O)CSc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)sulfanylmethylphosphonic acid?
The InChIKey is VSVXHBOPBSNNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClO3PS/c8-6-1-3-7(4-2-6)13-5-12(9,10)11/h1-4H,5H2,(H2,9,10,11).
What are the key properties of (4-chlorophenyl)sulfanylmethylphosphonic acid?
(4-chlorophenyl)sulfanylmethylphosphonic acid has a molecular weight of 238.63 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfanylmethylphosphonic acid is sourced from PubChem (CID 86131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).