O-phosphono benzenecarbothioate

C7H7O4PS — CID 175179280

IUPACO-phosphono benzenecarbothioate
SMILESO=P(O)(O)OC(=S)c1ccccc1
InChIInChI=1S/C7H7O4PS/c8-12(9,10)11-7(13)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)
InChIKeyJOUOHLXUYUIVFG-UHFFFAOYSA-N
MW218.17 g/mol
LogP1.47
Rot. Bonds2

About O-phosphono benzenecarbothioate

O-phosphono benzenecarbothioate (PubChem CID 175179280) has the molecular formula C7H7O4PS and a molecular weight of 218.17 g/mol. Its IUPAC name is O-phosphono benzenecarbothioate.

Molecular Properties

Compound NameO-phosphono benzenecarbothioate
PubChem CID175179280
Molecular FormulaC7H7O4PS
Molecular Weight218.17 g/mol
Exact Mass217.98
IUPAC NameO-phosphono benzenecarbothioate
SMILESO=P(O)(O)OC(=S)c1ccccc1
InChIInChI=1S/C7H7O4PS/c8-12(9,10)11-7(13)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)
InChIKeyJOUOHLXUYUIVFG-UHFFFAOYSA-N
XLogP1.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;phosphono benzoate
CID 174881549
1,2,2-triphenylethenyl dihydrogen phosphate
CID 140981505
1,2-diphenylethenyl dihydrogen phosphate
CID 57178972
O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate
CID 139645679
O-sulfanyl benzenecarbothioate
CID 141463244
[4-[1,2-diphenyl-2-(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 155895268
1-dimethylphosphoryloxyethenylbenzene
CID 12869457
phenylalumane;phosphoric acid
CID 174850523
CID 131875092
CID 131875092
hydrazine;O-methyl benzenecarbothioate
CID 157129425
phosphono 3-phenylpropanoate
CID 57243225
O-phosphono ethanethioate
CID 155074786

Frequently Asked Questions

What is the IUPAC name of O-phosphono benzenecarbothioate?
The IUPAC name of O-phosphono benzenecarbothioate (CID 175179280) is O-phosphono benzenecarbothioate.
What is the SMILES notation for O-phosphono benzenecarbothioate?
The canonical SMILES for O-phosphono benzenecarbothioate is O=P(O)(O)OC(=S)c1ccccc1.
What is the InChIKey of O-phosphono benzenecarbothioate?
The InChIKey is JOUOHLXUYUIVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O4PS/c8-12(9,10)11-7(13)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10).
What are the key properties of O-phosphono benzenecarbothioate?
O-phosphono benzenecarbothioate has a molecular weight of 218.17 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phosphono benzenecarbothioate is sourced from PubChem (CID 175179280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).