1-carboxy-3-[propyl(sulfinato)amino]benzene

C10H12NO4S- — CID 69305222

IUPAC1-carboxy-3-[propyl(sulfinato)amino]benzene
SMILESCCCN(c1cccc(C(=O)O)c1)S(=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-2-6-11(16(14)15)9-5-3-4-8(7-9)10(12)13/h3-5,7H,2,6H2,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyFMAAEDYLWMIFCR-UHFFFAOYSA-M
MW242.28 g/mol
LogP1.40
Rot. Bonds5

About 1-carboxy-3-[propyl(sulfinato)amino]benzene

1-carboxy-3-[propyl(sulfinato)amino]benzene (PubChem CID 69305222) has the molecular formula C10H12NO4S- and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-carboxy-3-[propyl(sulfinato)amino]benzene.

Molecular Properties

Compound Name1-carboxy-3-[propyl(sulfinato)amino]benzene
PubChem CID69305222
Molecular FormulaC10H12NO4S-
Molecular Weight242.28 g/mol
Exact Mass242.05
IUPAC Name1-carboxy-3-[propyl(sulfinato)amino]benzene
SMILESCCCN(c1cccc(C(=O)O)c1)S(=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-2-6-11(16(14)15)9-5-3-4-8(7-9)10(12)13/h3-5,7H,2,6H2,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyFMAAEDYLWMIFCR-UHFFFAOYSA-M
XLogP1.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.40
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

sodium;benzoic acid;1-[propyl(sulfinato)amino]propane
CID 174466229
3-(dihexylamino)benzoic acid
CID 139785875
3-carboxyphenolate;N,N-diethylpropan-1-amine
CID 54677139
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815
sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite
CID 23682481
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
3-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 102822991
5-(3-carboxyphenyl)-3-[2,6-difluoro-3-[propyl(sulfinato)amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90932588
3-carboxybenzenesulfinate;tungsten
CID 58105249
3-[cyclopropylmethyl(ethyl)amino]benzoic acid
CID 102823020

Frequently Asked Questions

What is the IUPAC name of 1-carboxy-3-[propyl(sulfinato)amino]benzene?
The IUPAC name of 1-carboxy-3-[propyl(sulfinato)amino]benzene (CID 69305222) is 1-carboxy-3-[propyl(sulfinato)amino]benzene.
What is the SMILES notation for 1-carboxy-3-[propyl(sulfinato)amino]benzene?
The canonical SMILES for 1-carboxy-3-[propyl(sulfinato)amino]benzene is CCCN(c1cccc(C(=O)O)c1)S(=O)[O-].
What is the InChIKey of 1-carboxy-3-[propyl(sulfinato)amino]benzene?
The InChIKey is FMAAEDYLWMIFCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO4S/c1-2-6-11(16(14)15)9-5-3-4-8(7-9)10(12)13/h3-5,7H,2,6H2,1H3,(H,12,13)(H,14,15)/p-1.
What are the key properties of 1-carboxy-3-[propyl(sulfinato)amino]benzene?
1-carboxy-3-[propyl(sulfinato)amino]benzene has a molecular weight of 242.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxy-3-[propyl(sulfinato)amino]benzene is sourced from PubChem (CID 69305222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).