2-nitrobenzenesulfonic acid

C6H5NO5S — CID 6664

IUPAC2-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H5NO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeyHWTDMFJYBAURQR-UHFFFAOYSA-N
MW203.18 g/mol
LogP0.84
Rot. Bonds2

About 2-nitrobenzenesulfonic acid

2-nitrobenzenesulfonic acid (PubChem CID 6664) has the molecular formula C6H5NO5S and a molecular weight of 203.18 g/mol. Its IUPAC name is 2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-nitrobenzenesulfonic acid
PubChem CID6664
Molecular FormulaC6H5NO5S
Molecular Weight203.18 g/mol
Exact Mass202.99
IUPAC Name2-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H5NO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeyHWTDMFJYBAURQR-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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Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzenesulfonic acid?
The IUPAC name of 2-nitrobenzenesulfonic acid (CID 6664) is 2-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-nitrobenzenesulfonic acid?
The canonical SMILES for 2-nitrobenzenesulfonic acid is O=[N+]([O-])c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-nitrobenzenesulfonic acid?
The InChIKey is HWTDMFJYBAURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12).
What are the key properties of 2-nitrobenzenesulfonic acid?
2-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 2-nitrobenzenesulfonic acid is sourced from PubChem (CID 6664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).