(2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid

C7H6NO4PS — CID 18439549

IUPAC(2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid
SMILESO=P(O)(O)n1c(=S)oc2ccccc21
InChIInChI=1S/C7H6NO4PS/c9-13(10,11)8-5-3-1-2-4-6(5)12-7(8)14/h1-4H,(H2,9,10,11)
InChIKeyIBEZDHNFWYQNBA-UHFFFAOYSA-N
MW231.17 g/mol
LogP1.90
Rot. Bonds1

About (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid

(2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid (PubChem CID 18439549) has the molecular formula C7H6NO4PS and a molecular weight of 231.17 g/mol. Its IUPAC name is (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid.

Molecular Properties

Compound Name(2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid
PubChem CID18439549
Molecular FormulaC7H6NO4PS
Molecular Weight231.17 g/mol
Exact Mass230.98
IUPAC Name(2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid
SMILESO=P(O)(O)n1c(=S)oc2ccccc21
InChIInChI=1S/C7H6NO4PS/c9-13(10,11)8-5-3-1-2-4-6(5)12-7(8)14/h1-4H,(H2,9,10,11)
InChIKeyIBEZDHNFWYQNBA-UHFFFAOYSA-N
XLogP1.90
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid?
The IUPAC name of (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid (CID 18439549) is (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid.
What is the SMILES notation for (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid?
The canonical SMILES for (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid is O=P(O)(O)n1c(=S)oc2ccccc21.
What is the InChIKey of (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid?
The InChIKey is IBEZDHNFWYQNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO4PS/c9-13(10,11)8-5-3-1-2-4-6(5)12-7(8)14/h1-4H,(H2,9,10,11).
What are the key properties of (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid?
(2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid has a molecular weight of 231.17 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1,3-benzoxazol-3-yl)phosphonic acid is sourced from PubChem (CID 18439549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).