4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid

C26H22NO5PS — CID 2041723

IUPAC4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(CP(=O)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C26H22NO5PS/c28-26(29)21-14-16-25(17-15-21)34(31,32)27-22-9-7-8-20(18-22)19-33(30,23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-18,27H,19H2,(H,28,29)
InChIKeyHXCKCSQLJNWAIG-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.70
Rot. Bonds8

About 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid

4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 2041723) has the molecular formula C26H22NO5PS and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID2041723
Molecular FormulaC26H22NO5PS
Molecular Weight491.51 g/mol
Exact Mass491.10
IUPAC Name4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(CP(=O)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C26H22NO5PS/c28-26(29)21-14-16-25(17-15-21)34(31,32)27-22-9-7-8-20(18-22)19-33(30,23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-18,27H,19H2,(H,28,29)
InChIKeyHXCKCSQLJNWAIG-UHFFFAOYSA-N
XLogP4.70
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(phenoxymethyl)phenyl]sulfamoyl]benzoic acid
CID 154858217
4-[(3-hydroxyphenyl)sulfamoyl]benzoic acid
CID 25035947
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
1-[[3-(benzenesulfonamido)phenyl]methyl]indole-6-carboxylic acid
CID 67094243
N-[3-(methoxymethyl)phenyl]-4-(phenylsulfamoyl)benzamide
CID 32638750
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
3-[(4-acetamidophenyl)sulfonylamino]-N-benzylbenzamide
CID 17377321
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
4-(phenylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2105846
N-(3-benzylphenyl)-4-methylbenzenesulfonamide
CID 3765217

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid (CID 2041723) is 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2cccc(CP(=O)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is HXCKCSQLJNWAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22NO5PS/c28-26(29)21-14-16-25(17-15-21)34(31,32)27-22-9-7-8-20(18-22)19-33(30,23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-18,27H,19H2,(H,28,29).
What are the key properties of 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid?
4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 491.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(diphenylphosphorylmethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 2041723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).