4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid

C19H16NO6PS2 — CID 100929558

IUPAC4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NP(=S)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C19H16NO6PS2/c21-19(22)15-11-13-18(14-12-15)29(23,24)20-27(28,25-16-7-3-1-4-8-16)26-17-9-5-2-6-10-17/h1-14H,(H,20,28)(H,21,22)
InChIKeyGMCBYVKFJOYFHR-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.05
Rot. Bonds8

About 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid

4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid (PubChem CID 100929558) has the molecular formula C19H16NO6PS2 and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid
PubChem CID100929558
Molecular FormulaC19H16NO6PS2
Molecular Weight449.45 g/mol
Exact Mass449.02
IUPAC Name4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NP(=S)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C19H16NO6PS2/c21-19(22)15-11-13-18(14-12-15)29(23,24)20-27(28,25-16-7-3-1-4-8-16)26-17-9-5-2-6-10-17/h1-14H,(H,20,28)(H,21,22)
InChIKeyGMCBYVKFJOYFHR-UHFFFAOYSA-N
XLogP4.05
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(diphenoxyphosphinothioylsulfamoyl)benzoic acid?
The IUPAC name of 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid (CID 100929558) is 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NP(=S)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid?
The InChIKey is GMCBYVKFJOYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16NO6PS2/c21-19(22)15-11-13-18(14-12-15)29(23,24)20-27(28,25-16-7-3-1-4-8-16)26-17-9-5-2-6-10-17/h1-14H,(H,20,28)(H,21,22).
What are the key properties of 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid?
4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid has a molecular weight of 449.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diphenoxyphosphinothioylsulfamoyl)benzoic acid is sourced from PubChem (CID 100929558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).