3-hydroxy-2-nitrobenzenesulfonic acid

C6H5NO6S — CID 19829006

IUPAC3-hydroxy-2-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C6H5NO6S/c8-4-2-1-3-5(14(11,12)13)6(4)7(9)10/h1-3,8H,(H,11,12,13)
InChIKeyVUFFKXKRLPNSFS-UHFFFAOYSA-N
MW219.17 g/mol
LogP0.55
Rot. Bonds2

About 3-hydroxy-2-nitrobenzenesulfonic acid

3-hydroxy-2-nitrobenzenesulfonic acid (PubChem CID 19829006) has the molecular formula C6H5NO6S and a molecular weight of 219.17 g/mol. Its IUPAC name is 3-hydroxy-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-nitrobenzenesulfonic acid
PubChem CID19829006
Molecular FormulaC6H5NO6S
Molecular Weight219.17 g/mol
Exact Mass218.98
IUPAC Name3-hydroxy-2-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C6H5NO6S/c8-4-2-1-3-5(14(11,12)13)6(4)7(9)10/h1-3,8H,(H,11,12,13)
InChIKeyVUFFKXKRLPNSFS-UHFFFAOYSA-N
XLogP0.55
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-nitrobenzenesulfonic acid?
The IUPAC name of 3-hydroxy-2-nitrobenzenesulfonic acid (CID 19829006) is 3-hydroxy-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-2-nitrobenzenesulfonic acid?
The canonical SMILES for 3-hydroxy-2-nitrobenzenesulfonic acid is O=[N+]([O-])c1c(O)cccc1S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-2-nitrobenzenesulfonic acid?
The InChIKey is VUFFKXKRLPNSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO6S/c8-4-2-1-3-5(14(11,12)13)6(4)7(9)10/h1-3,8H,(H,11,12,13).
What are the key properties of 3-hydroxy-2-nitrobenzenesulfonic acid?
3-hydroxy-2-nitrobenzenesulfonic acid has a molecular weight of 219.17 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 19829006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).