4-nitrobenzenesulfonic acid

C12H10N2O10S2 — CID 160847002

IUPAC4-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C6H5NO5S/c2*8-7(9)5-1-3-6(4-2-5)13(10,11)12/h2*1-4H,(H,10,11,12)
InChIKeySITOJGZDPHZJLX-UHFFFAOYSA-N
MW406.35 g/mol
LogP1.68
Rot. Bonds4

About 4-nitrobenzenesulfonic acid

4-nitrobenzenesulfonic acid (PubChem CID 160847002) has the molecular formula C12H10N2O10S2 and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-nitrobenzenesulfonic acid
PubChem CID160847002
Molecular FormulaC12H10N2O10S2
Molecular Weight406.35 g/mol
Exact Mass405.98
IUPAC Name4-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/2C6H5NO5S/c2*8-7(9)5-1-3-6(4-2-5)13(10,11)12/h2*1-4H,(H,10,11,12)
InChIKeySITOJGZDPHZJLX-UHFFFAOYSA-N
XLogP1.68
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

benzamide;4-nitrobenzenesulfonic acid
CID 131869489
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
3-nitrobenzenesulfonic acid
CID 7387
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
(4-nitrophenyl)sulfonylchloranium
CID 23587686
cesium 4-nitrobenzenesulfonate
CID 101283504
azane;3-nitrobenzenesulfonic acid
CID 158094440
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzenesulfonic acid?
The IUPAC name of 4-nitrobenzenesulfonic acid (CID 160847002) is 4-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-nitrobenzenesulfonic acid?
The canonical SMILES for 4-nitrobenzenesulfonic acid is O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-nitrobenzenesulfonic acid?
The InChIKey is SITOJGZDPHZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO5S/c2*8-7(9)5-1-3-6(4-2-5)13(10,11)12/h2*1-4H,(H,10,11,12).
What are the key properties of 4-nitrobenzenesulfonic acid?
4-nitrobenzenesulfonic acid has a molecular weight of 406.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzenesulfonic acid is sourced from PubChem (CID 160847002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).