trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate

C15H11NNa3O6P — CID 59817031

IUPACtrisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)Nc1ccc(CP(=O)([O-])[O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C15H14NO6P.3Na/c17-14(12-3-1-2-4-13(12)15(18)19)16-11-7-5-10(6-8-11)9-23(20,21)22;;;/h1-8H,9H2,(H,16,17)(H,18,19)(H2,20,21,22);;;/q;3*+1/p-3
InChIKeyLVLIOQWDEXPQEN-UHFFFAOYSA-K
MW401.20 g/mol
LogP-9.27
Rot. Bonds5

About trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate

trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate (PubChem CID 59817031) has the molecular formula C15H11NNa3O6P and a molecular weight of 401.20 g/mol. Its IUPAC name is trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nametrisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate
PubChem CID59817031
Molecular FormulaC15H11NNa3O6P
Molecular Weight401.20 g/mol
Exact Mass401.00
IUPAC Nametrisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)Nc1ccc(CP(=O)([O-])[O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C15H14NO6P.3Na/c17-14(12-3-1-2-4-13(12)15(18)19)16-11-7-5-10(6-8-11)9-23(20,21)22;;;/h1-8H,9H2,(H,16,17)(H,18,19)(H2,20,21,22);;;/q;3*+1/p-3
InChIKeyLVLIOQWDEXPQEN-UHFFFAOYSA-K
XLogP-9.27
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 5-9.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoate
CID 155766667
2-[(4-carboxylatophenyl)carbamoyl]benzoate
CID 6936041
2-[(4-phenylmethoxyphenyl)carbamoyl]benzoate
CID 7033170
2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate
CID 5084186
2-[(3,4-dichlorophenyl)carbamoyl]benzoate
CID 5106258
2-[[4-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 6980203
N-[4-(aminomethyl)phenyl]-2,3-dihydroxybenzamide
CID 114343071
2-[(3-carbamoylphenyl)carbamoyl]benzoate
CID 3545155
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
CID 3544823
N-[4-(2-aminoethyl)phenyl]-2-hydroxybenzamide
CID 62303022
2-[[4-(2-hydroxyethyl)phenyl]carbamoyl]benzoic acid
CID 61236618
1-N-[4-(aminomethyl)phenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 67175982

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate?
The IUPAC name of trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate (CID 59817031) is trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate is O=C([O-])c1ccccc1C(=O)Nc1ccc(CP(=O)([O-])[O-])cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate?
The InChIKey is LVLIOQWDEXPQEN-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H14NO6P.3Na/c17-14(12-3-1-2-4-13(12)15(18)19)16-11-7-5-10(6-8-11)9-23(20,21)22;;;/h1-8H,9H2,(H,16,17)(H,18,19)(H2,20,21,22);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate?
trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate has a molecular weight of 401.20 g/mol, XLogP of -9.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 59817031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).