4-nitrobenzenesulfonic acid

C6H5NO5S — CID 8740

IUPAC4-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeySPXOTSHWBDUUMT-UHFFFAOYSA-N
MW203.18 g/mol
LogP0.84
Rot. Bonds2

About 4-nitrobenzenesulfonic acid

4-nitrobenzenesulfonic acid (PubChem CID 8740) has the molecular formula C6H5NO5S and a molecular weight of 203.18 g/mol. Its IUPAC name is 4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-nitrobenzenesulfonic acid
PubChem CID8740
Molecular FormulaC6H5NO5S
Molecular Weight203.18 g/mol
Exact Mass202.99
IUPAC Name4-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeySPXOTSHWBDUUMT-UHFFFAOYSA-N
XLogP0.84
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Sulfanilic acid
CID 8479
4-Nitrobenzenesulfonamide
CID 22784
Trinitrobenzenesulfonic Acid
CID 11045
Sodium 3-nitrobenzenesulfonate
CID 31389
Benzenesulfonamide, 3-nitro-
CID 67138
2,4-Dinitrobenzenesulfonic acid
CID 6959
Bis(4-nitrophenyl) sulphone
CID 70871
3-Nitrobenzenesulfonic acid
CID 7387
4-Nitrobenzenesulfonyl chloride
CID 7404
Benzenesulfonic acid, 2-amino-5-nitro-
CID 66786
2-Nitrobenzenesulfonyl chloride
CID 15540
Benzenesulfonyl chloride, 2,4-dinitro-
CID 74255

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzenesulfonic acid?
The IUPAC name of 4-nitrobenzenesulfonic acid (CID 8740) 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.
What is the InChIKey of 4-nitrobenzenesulfonic acid?
The InChIKey is SPXOTSHWBDUUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12).
What are the key properties of 4-nitrobenzenesulfonic acid?
4-nitrobenzenesulfonic acid has a molecular weight of 203.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzenesulfonic acid is sourced from PubChem (CID 8740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).