sodium 3-chloro-4,5-dinitrobenzenesulfonate

C6H2ClN2NaO7S — CID 101305520

IUPACsodium 3-chloro-4,5-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(Cl)c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C6H3ClN2O7S.Na/c7-4-1-3(17(14,15)16)2-5(8(10)11)6(4)9(12)13;/h1-2H,(H,14,15,16);/q;+1/p-1
InChIKeyNVHADWWCNVOSFD-UHFFFAOYSA-M
MW304.60 g/mol
LogP-1.94
Rot. Bonds3

About sodium 3-chloro-4,5-dinitrobenzenesulfonate

sodium 3-chloro-4,5-dinitrobenzenesulfonate (PubChem CID 101305520) has the molecular formula C6H2ClN2NaO7S and a molecular weight of 304.60 g/mol. Its IUPAC name is sodium 3-chloro-4,5-dinitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 3-chloro-4,5-dinitrobenzenesulfonate
PubChem CID101305520
Molecular FormulaC6H2ClN2NaO7S
Molecular Weight304.60 g/mol
Exact Mass303.92
IUPAC Namesodium 3-chloro-4,5-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(Cl)c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C6H3ClN2O7S.Na/c7-4-1-3(17(14,15)16)2-5(8(10)11)6(4)9(12)13;/h1-2H,(H,14,15,16);/q;+1/p-1
InChIKeyNVHADWWCNVOSFD-UHFFFAOYSA-M
XLogP-1.94
TPSA143.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
3-nitro-4-oxidobenzenesulfonate
CID 3325460
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
3-chloro-5-methyl-4-nitrobenzenesulfonamide
CID 135743483
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670

Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-4,5-dinitrobenzenesulfonate?
The IUPAC name of sodium 3-chloro-4,5-dinitrobenzenesulfonate (CID 101305520) is sodium 3-chloro-4,5-dinitrobenzenesulfonate.
What is the SMILES notation for sodium 3-chloro-4,5-dinitrobenzenesulfonate?
The canonical SMILES for sodium 3-chloro-4,5-dinitrobenzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(Cl)c1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 3-chloro-4,5-dinitrobenzenesulfonate?
The InChIKey is NVHADWWCNVOSFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3ClN2O7S.Na/c7-4-1-3(17(14,15)16)2-5(8(10)11)6(4)9(12)13;/h1-2H,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 3-chloro-4,5-dinitrobenzenesulfonate?
sodium 3-chloro-4,5-dinitrobenzenesulfonate has a molecular weight of 304.60 g/mol, XLogP of -1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-4,5-dinitrobenzenesulfonate is sourced from PubChem (CID 101305520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).