potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride

C12H6Cl3KN2O9S2 — CID 159793173

IUPACpotassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1Cl.O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[K+]
InChIInChI=1S/C6H3Cl2NO4S.C6H4ClNO5S.K/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H;1-3H,(H,11,12,13);/q;;+1/p-1
InChIKeyVJLWTZVLAQFHHW-UHFFFAOYSA-M
MW531.78 g/mol
LogP0.33
Rot. Bonds4

About potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride

potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride (PubChem CID 159793173) has the molecular formula C12H6Cl3KN2O9S2 and a molecular weight of 531.78 g/mol. Its IUPAC name is potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Namepotassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
PubChem CID159793173
Molecular FormulaC12H6Cl3KN2O9S2
Molecular Weight531.78 g/mol
Exact Mass529.82
IUPAC Namepotassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1Cl.O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[K+]
InChIInChI=1S/C6H3Cl2NO4S.C6H4ClNO5S.K/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H;1-3H,(H,11,12,13);/q;;+1/p-1
InChIKeyVJLWTZVLAQFHHW-UHFFFAOYSA-M
XLogP0.33
TPSA177.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.78
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
3-nitro-4-oxidobenzenesulfonate
CID 3325460
[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
CID 65214693
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
sodium 3-chloro-4,5-dinitrobenzenesulfonate
CID 101305520
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
CID 2909341
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
4-chloro-3-nitro-N'-(2,4,6-trichlorophenyl)benzenesulfonohydrazide
CID 42993401
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153

Frequently Asked Questions

What is the IUPAC name of potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride?
The IUPAC name of potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride (CID 159793173) is potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1Cl.O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[K+].
What is the InChIKey of potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride?
The InChIKey is VJLWTZVLAQFHHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Cl2NO4S.C6H4ClNO5S.K/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H;1-3H,(H,11,12,13);/q;;+1/p-1.
What are the key properties of potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride?
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride has a molecular weight of 531.78 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 159793173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).