sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate

C18H16N2NaO4PS — CID 101013990

IUPACsodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate
SMILESNc1ccc(P(=O)(c2ccc(N)cc2)c2cccc(S(=O)(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C18H17N2O4PS.Na/c19-13-4-8-15(9-5-13)25(21,16-10-6-14(20)7-11-16)17-2-1-3-18(12-17)26(22,23)24;/h1-12H,19-20H2,(H,22,23,24);/q;+1/p-1
InChIKeyIMGJQDHKQLAJQY-UHFFFAOYSA-M
MW410.37 g/mol
LogP-1.60
Rot. Bonds4

About sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate

sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate (PubChem CID 101013990) has the molecular formula C18H16N2NaO4PS and a molecular weight of 410.37 g/mol. Its IUPAC name is sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate
PubChem CID101013990
Molecular FormulaC18H16N2NaO4PS
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Namesodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate
SMILESNc1ccc(P(=O)(c2ccc(N)cc2)c2cccc(S(=O)(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C18H17N2O4PS.Na/c19-13-4-8-15(9-5-13)25(21,16-10-6-14(20)7-11-16)17-2-1-3-18(12-17)26(22,23)24;/h1-12H,19-20H2,(H,22,23,24);/q;+1/p-1
InChIKeyIMGJQDHKQLAJQY-UHFFFAOYSA-M
XLogP-1.60
TPSA126.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 3-aminobenzenesulfonate
CID 23716245
3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid
CID 75493014
bismuth tris(4-aminobenzenesulfonate)
CID 71654472
sodium;3-aminobenzenesulfonate;azete
CID 88639402
sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate
CID 23670325
sodium 3-methylbenzenesulfonate
CID 23684709
2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid
CID 75493005
5-aminonaphthalene-2-sulfonate
CID 6994087
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate
CID 19578938
lithium 3-bromobenzenesulfonate
CID 139842272
silver 3-iodobenzenesulfonate
CID 139842142
sodium 3-tert-butylbenzenesulfonate
CID 176759035

Frequently Asked Questions

What is the IUPAC name of sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate?
The IUPAC name of sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate (CID 101013990) is sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate.
What is the SMILES notation for sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate?
The canonical SMILES for sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate is Nc1ccc(P(=O)(c2ccc(N)cc2)c2cccc(S(=O)(=O)[O-])c2)cc1.[Na+].
What is the InChIKey of sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate?
The InChIKey is IMGJQDHKQLAJQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O4PS.Na/c19-13-4-8-15(9-5-13)25(21,16-10-6-14(20)7-11-16)17-2-1-3-18(12-17)26(22,23)24;/h1-12H,19-20H2,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate?
sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate has a molecular weight of 410.37 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate is sourced from PubChem (CID 101013990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).