potassium 2-chloro-3,6-dinitrobenzenesulfonate

C6H2ClKN2O7S — CID 101305531

IUPACpotassium 2-chloro-3,6-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1Cl.[K+]
InChIInChI=1S/C6H3ClN2O7S.K/c7-5-3(8(10)11)1-2-4(9(12)13)6(5)17(14,15)16;/h1-2H,(H,14,15,16);/q;+1/p-1
InChIKeyBQUNOCUHTUHCAA-UHFFFAOYSA-M
MW320.71 g/mol
LogP-1.94
Rot. Bonds3

About potassium 2-chloro-3,6-dinitrobenzenesulfonate

potassium 2-chloro-3,6-dinitrobenzenesulfonate (PubChem CID 101305531) has the molecular formula C6H2ClKN2O7S and a molecular weight of 320.71 g/mol. Its IUPAC name is potassium 2-chloro-3,6-dinitrobenzenesulfonate.

Molecular Properties

Compound Namepotassium 2-chloro-3,6-dinitrobenzenesulfonate
PubChem CID101305531
Molecular FormulaC6H2ClKN2O7S
Molecular Weight320.71 g/mol
Exact Mass319.89
IUPAC Namepotassium 2-chloro-3,6-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1Cl.[K+]
InChIInChI=1S/C6H3ClN2O7S.K/c7-5-3(8(10)11)1-2-4(9(12)13)6(5)17(14,15)16;/h1-2H,(H,14,15,16);/q;+1/p-1
InChIKeyBQUNOCUHTUHCAA-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 ≤ 500320.71
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

6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
lithium 2-chloro-3-nitrobenzenesulfonate
CID 101305328
2,6-dichloro-3-nitro-N-(1,2,2-trifluoroethyl)benzenesulfonamide
CID 18373573
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
2-chloro-3-nitro-6-sulfanylbenzoic acid
CID 142192680
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
3-chloro-2-methyl-4-nitropyridine
CID 21364039

Frequently Asked Questions

What is the IUPAC name of potassium 2-chloro-3,6-dinitrobenzenesulfonate?
The IUPAC name of potassium 2-chloro-3,6-dinitrobenzenesulfonate (CID 101305531) is potassium 2-chloro-3,6-dinitrobenzenesulfonate.
What is the SMILES notation for potassium 2-chloro-3,6-dinitrobenzenesulfonate?
The canonical SMILES for potassium 2-chloro-3,6-dinitrobenzenesulfonate is O=[N+]([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1Cl.[K+].
What is the InChIKey of potassium 2-chloro-3,6-dinitrobenzenesulfonate?
The InChIKey is BQUNOCUHTUHCAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3ClN2O7S.K/c7-5-3(8(10)11)1-2-4(9(12)13)6(5)17(14,15)16;/h1-2H,(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium 2-chloro-3,6-dinitrobenzenesulfonate?
potassium 2-chloro-3,6-dinitrobenzenesulfonate has a molecular weight of 320.71 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 potassium 2-chloro-3,6-dinitrobenzenesulfonate is sourced from PubChem (CID 101305531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).