2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid

C18H13NO9S — CID 10025062

IUPAC2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid
SMILESO=C(O)CC(Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H13NO9S/c20-15(21)8-14(18(25)26)29-13-6-5-9(7-12(13)19(27)28)16(22)10-3-1-2-4-11(10)17(23)24/h1-7,14H,8H2,(H,20,21)(H,23,24)(H,25,26)
InChIKeyNPXKPNYJEQAEFA-UHFFFAOYSA-N
MW419.37 g/mol
LogP2.54
Rot. Bonds9

About 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid

2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid (PubChem CID 10025062) has the molecular formula C18H13NO9S and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid
PubChem CID10025062
Molecular FormulaC18H13NO9S
Molecular Weight419.37 g/mol
Exact Mass419.03
IUPAC Name2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid
SMILESO=C(O)CC(Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H13NO9S/c20-15(21)8-14(18(25)26)29-13-6-5-9(7-12(13)19(27)28)16(22)10-3-1-2-4-11(10)17(23)24/h1-7,14H,8H2,(H,20,21)(H,23,24)(H,25,26)
InChIKeyNPXKPNYJEQAEFA-UHFFFAOYSA-N
XLogP2.54
TPSA172.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid (CID 10025062) is 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid is O=C(O)CC(Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid?
The InChIKey is NPXKPNYJEQAEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO9S/c20-15(21)8-14(18(25)26)29-13-6-5-9(7-12(13)19(27)28)16(22)10-3-1-2-4-11(10)17(23)24/h1-7,14H,8H2,(H,20,21)(H,23,24)(H,25,26).
What are the key properties of 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid?
2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid has a molecular weight of 419.37 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxybenzoyl)-2-nitrophenyl]sulfanylbutanedioic acid is sourced from PubChem (CID 10025062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).