benzamide;4-nitrobenzenesulfonic acid

C13H12N2O6S — CID 131869489

IUPACbenzamide;4-nitrobenzenesulfonic acid
SMILESNC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H7NO.C6H5NO5S/c8-7(9)6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-5H,(H2,8,9);1-4H,(H,10,11,12)
InChIKeyFBSJCXOQRXXHDW-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.63
Rot. Bonds3

About benzamide;4-nitrobenzenesulfonic acid

benzamide;4-nitrobenzenesulfonic acid (PubChem CID 131869489) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is benzamide;4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Namebenzamide;4-nitrobenzenesulfonic acid
PubChem CID131869489
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Namebenzamide;4-nitrobenzenesulfonic acid
SMILESNC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H7NO.C6H5NO5S/c8-7(9)6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-5H,(H2,8,9);1-4H,(H,10,11,12)
InChIKeyFBSJCXOQRXXHDW-UHFFFAOYSA-N
XLogP1.63
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitrobenzenesulfonic acid
CID 160847002
benzamide;3-nitrobenzoic acid
CID 139144379
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
benzenesulfonyl 4-nitrobenzoate
CID 11197556
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
4-(4-nitroanilino)benzamide
CID 11265357

Frequently Asked Questions

What is the IUPAC name of benzamide;4-nitrobenzenesulfonic acid?
The IUPAC name of benzamide;4-nitrobenzenesulfonic acid (CID 131869489) is benzamide;4-nitrobenzenesulfonic acid.
What is the SMILES notation for benzamide;4-nitrobenzenesulfonic acid?
The canonical SMILES for benzamide;4-nitrobenzenesulfonic acid is NC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzamide;4-nitrobenzenesulfonic acid?
The InChIKey is FBSJCXOQRXXHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C6H5NO5S/c8-7(9)6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-5H,(H2,8,9);1-4H,(H,10,11,12).
What are the key properties of benzamide;4-nitrobenzenesulfonic acid?
benzamide;4-nitrobenzenesulfonic acid has a molecular weight of 324.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;4-nitrobenzenesulfonic acid is sourced from PubChem (CID 131869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).