3-nitro-4-oxidobenzenesulfonate

C6H3NO6S-2 — CID 3325460

IUPAC3-nitro-4-oxidobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]
InChIInChI=1S/C6H5NO6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,11,12,13)/p-2
InChIKeyJBMAUZQHVVHPEL-UHFFFAOYSA-L
MW217.16 g/mol
LogP-0.43
Rot. Bonds2

About 3-nitro-4-oxidobenzenesulfonate

3-nitro-4-oxidobenzenesulfonate (PubChem CID 3325460) has the molecular formula C6H3NO6S-2 and a molecular weight of 217.16 g/mol. Its IUPAC name is 3-nitro-4-oxidobenzenesulfonate.

Molecular Properties

Compound Name3-nitro-4-oxidobenzenesulfonate
PubChem CID3325460
Molecular FormulaC6H3NO6S-2
Molecular Weight217.16 g/mol
Exact Mass216.97
IUPAC Name3-nitro-4-oxidobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]
InChIInChI=1S/C6H5NO6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,11,12,13)/p-2
InChIKeyJBMAUZQHVVHPEL-UHFFFAOYSA-L
XLogP-0.43
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
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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Related Compounds

3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-hydroxy-2-nitrophenolate
CID 36690956
4-methyl-2-nitrophenolate
CID 6989903
sodium 4-methyl-2-nitrophenolate
CID 12989561
4-(2-azaniumylethyl)-2-nitrophenolate
CID 70680331
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
silver 3-nitrobenzenesulfonate
CID 139842266
4-tert-butyl-2-nitrophenolate
CID 101202828
sodium 3-chloro-4,5-dinitrobenzenesulfonate
CID 101305520

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-oxidobenzenesulfonate?
The IUPAC name of 3-nitro-4-oxidobenzenesulfonate (CID 3325460) is 3-nitro-4-oxidobenzenesulfonate.
What is the SMILES notation for 3-nitro-4-oxidobenzenesulfonate?
The canonical SMILES for 3-nitro-4-oxidobenzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1[O-].
What is the InChIKey of 3-nitro-4-oxidobenzenesulfonate?
The InChIKey is JBMAUZQHVVHPEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H5NO6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,11,12,13)/p-2.
What are the key properties of 3-nitro-4-oxidobenzenesulfonate?
3-nitro-4-oxidobenzenesulfonate has a molecular weight of 217.16 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-oxidobenzenesulfonate is sourced from PubChem (CID 3325460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).