(2-sulfanylphenyl)phosphonic acid

C6H7O3PS — CID 15738646

IUPAC(2-sulfanylphenyl)phosphonic acid
SMILESO=P(O)(O)c1ccccc1S
InChIInChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
InChIKeyXUDMIKRWJYMQKD-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.78
Rot. Bonds1

About (2-sulfanylphenyl)phosphonic acid

(2-sulfanylphenyl)phosphonic acid (PubChem CID 15738646) has the molecular formula C6H7O3PS and a molecular weight of 190.16 g/mol. Its IUPAC name is (2-sulfanylphenyl)phosphonic acid.

Molecular Properties

Compound Name(2-sulfanylphenyl)phosphonic acid
PubChem CID15738646
Molecular FormulaC6H7O3PS
Molecular Weight190.16 g/mol
Exact Mass189.99
IUPAC Name(2-sulfanylphenyl)phosphonic acid
SMILESO=P(O)(O)c1ccccc1S
InChIInChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
InChIKeyXUDMIKRWJYMQKD-UHFFFAOYSA-N
XLogP0.78
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylphenyl)phosphonic acid?
The IUPAC name of (2-sulfanylphenyl)phosphonic acid (CID 15738646) is (2-sulfanylphenyl)phosphonic acid.
What is the SMILES notation for (2-sulfanylphenyl)phosphonic acid?
The canonical SMILES for (2-sulfanylphenyl)phosphonic acid is O=P(O)(O)c1ccccc1S.
What is the InChIKey of (2-sulfanylphenyl)phosphonic acid?
The InChIKey is XUDMIKRWJYMQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9).
What are the key properties of (2-sulfanylphenyl)phosphonic acid?
(2-sulfanylphenyl)phosphonic acid has a molecular weight of 190.16 g/mol, XLogP of 0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylphenyl)phosphonic acid is sourced from PubChem (CID 15738646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).