3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid

C13H8N2O12S2 — CID 130310552

IUPAC3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
SMILESO=C(O)c1cccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C13H8N2O12S2/c16-13(17)8-3-1-2-7(11(8)28(22,23)24)9-4-6(14(18)19)5-10(15(20)21)12(9)29(25,26)27/h1-5H,(H,16,17)(H,22,23,24)(H,25,26,27)
InChIKeyVXYAVBWXTALEJI-UHFFFAOYSA-N
MW448.34 g/mol
LogP1.36
Rot. Bonds6

About 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid

3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid (PubChem CID 130310552) has the molecular formula C13H8N2O12S2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid.

Molecular Properties

Compound Name3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
PubChem CID130310552
Molecular FormulaC13H8N2O12S2
Molecular Weight448.34 g/mol
Exact Mass447.95
IUPAC Name3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
SMILESO=C(O)c1cccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C13H8N2O12S2/c16-13(17)8-3-1-2-7(11(8)28(22,23)24)9-4-6(14(18)19)5-10(15(20)21)12(9)29(25,26)27/h1-5H,(H,16,17)(H,22,23,24)(H,25,26,27)
InChIKeyVXYAVBWXTALEJI-UHFFFAOYSA-N
XLogP1.36
TPSA232.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
CID 57209242
benzene;2-nitrobenzoic acid
CID 19891435
2,4,6-trinitrobenzoic acid
CID 8518
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
3-nitrobenzenesulfonic acid
CID 7387
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid?
The IUPAC name of 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid (CID 130310552) is 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid.
What is the SMILES notation for 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid?
The canonical SMILES for 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid is O=C(O)c1cccc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid?
The InChIKey is VXYAVBWXTALEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O12S2/c16-13(17)8-3-1-2-7(11(8)28(22,23)24)9-4-6(14(18)19)5-10(15(20)21)12(9)29(25,26)27/h1-5H,(H,16,17)(H,22,23,24)(H,25,26,27).
What are the key properties of 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid?
3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid has a molecular weight of 448.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid is sourced from PubChem (CID 130310552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).