azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid

C6H7ClN2O6S — CID 170846694

IUPACazane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
SMILESN.O=[N+]([O-])c1cc(S(=O)(=O)O)cc(Cl)c1O
InChIInChI=1S/C6H4ClNO6S.H3N/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11;/h1-2,9H,(H,12,13,14);1H3
InChIKeyQOVCDGJTQKIGPK-UHFFFAOYSA-N
MW270.65 g/mol
LogP1.36
Rot. Bonds2

About azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid

azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid (PubChem CID 170846694) has the molecular formula C6H7ClN2O6S and a molecular weight of 270.65 g/mol. Its IUPAC name is azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Nameazane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
PubChem CID170846694
Molecular FormulaC6H7ClN2O6S
Molecular Weight270.65 g/mol
Exact Mass269.97
IUPAC Nameazane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
SMILESN.O=[N+]([O-])c1cc(S(=O)(=O)O)cc(Cl)c1O
InChIInChI=1S/C6H4ClNO6S.H3N/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11;/h1-2,9H,(H,12,13,14);1H3
InChIKeyQOVCDGJTQKIGPK-UHFFFAOYSA-N
XLogP1.36
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid?
The IUPAC name of azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid (CID 170846694) is azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid.
What is the SMILES notation for azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid?
The canonical SMILES for azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid is N.O=[N+]([O-])c1cc(S(=O)(=O)O)cc(Cl)c1O.
What is the InChIKey of azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid?
The InChIKey is QOVCDGJTQKIGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO6S.H3N/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11;/h1-2,9H,(H,12,13,14);1H3.
What are the key properties of azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid?
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid has a molecular weight of 270.65 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 170846694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).