sodium;benzoic acid;1-[propyl(sulfinato)amino]propane

C13H20NNaO4S — CID 174466229

IUPACsodium;benzoic acid;1-[propyl(sulfinato)amino]propane
SMILESCCCN(CCC)S(=O)[O-].O=C(O)c1ccccc1.[Na+]
InChIInChI=1S/C7H6O2.C6H15NO2S.Na/c8-7(9)6-4-2-1-3-5-6;1-3-5-7(6-4-2)10(8)9;/h1-5H,(H,8,9);3-6H2,1-2H3,(H,8,9);/q;;+1/p-1
InChIKeyXREPSHOWZLBMIK-UHFFFAOYSA-M
MW309.36 g/mol
LogP-0.71
Rot. Bonds6

About sodium;benzoic acid;1-[propyl(sulfinato)amino]propane

sodium;benzoic acid;1-[propyl(sulfinato)amino]propane (PubChem CID 174466229) has the molecular formula C13H20NNaO4S and a molecular weight of 309.36 g/mol. Its IUPAC name is sodium;benzoic acid;1-[propyl(sulfinato)amino]propane.

Molecular Properties

Compound Namesodium;benzoic acid;1-[propyl(sulfinato)amino]propane
PubChem CID174466229
Molecular FormulaC13H20NNaO4S
Molecular Weight309.36 g/mol
Exact Mass309.10
IUPAC Namesodium;benzoic acid;1-[propyl(sulfinato)amino]propane
SMILESCCCN(CCC)S(=O)[O-].O=C(O)c1ccccc1.[Na+]
InChIInChI=1S/C7H6O2.C6H15NO2S.Na/c8-7(9)6-4-2-1-3-5-6;1-3-5-7(6-4-2)10(8)9;/h1-5H,(H,8,9);3-6H2,1-2H3,(H,8,9);/q;;+1/p-1
InChIKeyXREPSHOWZLBMIK-UHFFFAOYSA-M
XLogP-0.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carboxy-3-[propyl(sulfinato)amino]benzene
CID 69305222
benzoic acid;bis(propan-1-ol)
CID 175024841
CID 23295394
CID 23295394
benzoic acid;dibutylcarbamic acid
CID 160812669
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
benzoic acid;sulfurous acid
CID 67918797
calcium;sodium;benzoic acid;hydride;propanoic acid
CID 174936920
benzoic acid;methanol
CID 67901482
[propyl(sulfino)amino]methylbenzene
CID 57043220
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
trisodium;benzoic acid;bismuthane;hydride
CID 174378350

Frequently Asked Questions

What is the IUPAC name of sodium;benzoic acid;1-[propyl(sulfinato)amino]propane?
The IUPAC name of sodium;benzoic acid;1-[propyl(sulfinato)amino]propane (CID 174466229) is sodium;benzoic acid;1-[propyl(sulfinato)amino]propane.
What is the SMILES notation for sodium;benzoic acid;1-[propyl(sulfinato)amino]propane?
The canonical SMILES for sodium;benzoic acid;1-[propyl(sulfinato)amino]propane is CCCN(CCC)S(=O)[O-].O=C(O)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzoic acid;1-[propyl(sulfinato)amino]propane?
The InChIKey is XREPSHOWZLBMIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.C6H15NO2S.Na/c8-7(9)6-4-2-1-3-5-6;1-3-5-7(6-4-2)10(8)9;/h1-5H,(H,8,9);3-6H2,1-2H3,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzoic acid;1-[propyl(sulfinato)amino]propane?
sodium;benzoic acid;1-[propyl(sulfinato)amino]propane has a molecular weight of 309.36 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoic acid;1-[propyl(sulfinato)amino]propane is sourced from PubChem (CID 174466229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).