sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate

C19H17NNaO4PS — CID 23670325

IUPACsodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate
SMILESCNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C19H18NO4PS.Na/c1-20-18-13-12-17(26(22,23)24)14-19(18)25(21,15-8-4-2-5-9-15)16-10-6-3-7-11-16;/h2-14,20H,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyAILGOINIRDFXMU-UHFFFAOYSA-M
MW409.38 g/mol
LogP-0.72
Rot. Bonds5

About sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate

sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate (PubChem CID 23670325) has the molecular formula C19H17NNaO4PS and a molecular weight of 409.38 g/mol. Its IUPAC name is sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate
PubChem CID23670325
Molecular FormulaC19H17NNaO4PS
Molecular Weight409.38 g/mol
Exact Mass409.05
IUPAC Namesodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate
SMILESCNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C19H18NO4PS.Na/c1-20-18-13-12-17(26(22,23)24)14-19(18)25(21,15-8-4-2-5-9-15)16-10-6-3-7-11-16;/h2-14,20H,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyAILGOINIRDFXMU-UHFFFAOYSA-M
XLogP-0.72
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate
CID 19578938
3-diphenylphosphoryl-4-[2-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethoxy]ethylamino]benzenesulfonate
CID 19578920
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfoanilino)ethylamino]benzenesulfonic acid
CID 19578939
sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate
CID 101013990
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
sodium;benzenesulfonate;hydrate
CID 23670746
2-dimethylphosphoryl-N-methylaniline
CID 130370535
N-(2-diphenylphosphoryl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 102411791
sodium;benzenesulfonate;dodecane
CID 23720024
aluminum;benzene;benzenesulfonate
CID 174875104
benzenesulfonate;thorium(4+)
CID 158251260

Frequently Asked Questions

What is the IUPAC name of sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate?
The IUPAC name of sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate (CID 23670325) is sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate.
What is the SMILES notation for sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate?
The canonical SMILES for sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate is CNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate?
The InChIKey is AILGOINIRDFXMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18NO4PS.Na/c1-20-18-13-12-17(26(22,23)24)14-19(18)25(21,15-8-4-2-5-9-15)16-10-6-3-7-11-16;/h2-14,20H,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate?
sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate has a molecular weight of 409.38 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-diphenylphosphoryl-4-(methylamino)benzenesulfonate is sourced from PubChem (CID 23670325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).