1-carboxy-2-[nonyl(sulfinato)amino]benzene

C16H24NO4S- — CID 175271861

IUPAC1-carboxy-2-[nonyl(sulfinato)amino]benzene
SMILESCCCCCCCCCN(c1ccccc1C(=O)O)S(=O)[O-]
InChIInChI=1S/C16H25NO4S/c1-2-3-4-5-6-7-10-13-17(22(20)21)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyXMZDYHFYKQLJOF-UHFFFAOYSA-M
MW326.44 g/mol
LogP3.74
Rot. Bonds11

About 1-carboxy-2-[nonyl(sulfinato)amino]benzene

1-carboxy-2-[nonyl(sulfinato)amino]benzene (PubChem CID 175271861) has the molecular formula C16H24NO4S- and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-carboxy-2-[nonyl(sulfinato)amino]benzene.

Molecular Properties

Compound Name1-carboxy-2-[nonyl(sulfinato)amino]benzene
PubChem CID175271861
Molecular FormulaC16H24NO4S-
Molecular Weight326.44 g/mol
Exact Mass326.14
IUPAC Name1-carboxy-2-[nonyl(sulfinato)amino]benzene
SMILESCCCCCCCCCN(c1ccccc1C(=O)O)S(=O)[O-]
InChIInChI=1S/C16H25NO4S/c1-2-3-4-5-6-7-10-13-17(22(20)21)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyXMZDYHFYKQLJOF-UHFFFAOYSA-M
XLogP3.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-[butyl(carboxy)amino]benzoic acid
CID 69470205
decane;phthalic acid
CID 158763790
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid
CID 67409211
2-(N-butylanilino)benzoic acid
CID 64586364
docosane;2-hydroxybenzoic acid
CID 161423500
[dodecyl(sulfino)amino]benzene
CID 57109853
2-[[butyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 61185339
N-hexyl-N-phenylacetamide
CID 13217997
2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid
CID 67784923
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671

Frequently Asked Questions

What is the IUPAC name of 1-carboxy-2-[nonyl(sulfinato)amino]benzene?
The IUPAC name of 1-carboxy-2-[nonyl(sulfinato)amino]benzene (CID 175271861) is 1-carboxy-2-[nonyl(sulfinato)amino]benzene.
What is the SMILES notation for 1-carboxy-2-[nonyl(sulfinato)amino]benzene?
The canonical SMILES for 1-carboxy-2-[nonyl(sulfinato)amino]benzene is CCCCCCCCCN(c1ccccc1C(=O)O)S(=O)[O-].
What is the InChIKey of 1-carboxy-2-[nonyl(sulfinato)amino]benzene?
The InChIKey is XMZDYHFYKQLJOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25NO4S/c1-2-3-4-5-6-7-10-13-17(22(20)21)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 1-carboxy-2-[nonyl(sulfinato)amino]benzene?
1-carboxy-2-[nonyl(sulfinato)amino]benzene has a molecular weight of 326.44 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxy-2-[nonyl(sulfinato)amino]benzene is sourced from PubChem (CID 175271861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).