potassium 5-amino-2-chloro-3-methylbenzenesulfonate

C7H7ClKNO3S — CID 101303823

IUPACpotassium 5-amino-2-chloro-3-methylbenzenesulfonate
SMILESCc1cc(N)cc(S(=O)(=O)[O-])c1Cl.[K+]
InChIInChI=1S/C7H8ClNO3S.K/c1-4-2-5(9)3-6(7(4)8)13(10,11)12;/h2-3H,9H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyMWNBXMUICNYEKG-UHFFFAOYSA-M
MW259.75 g/mol
LogP-1.86
Rot. Bonds1

About potassium 5-amino-2-chloro-3-methylbenzenesulfonate

potassium 5-amino-2-chloro-3-methylbenzenesulfonate (PubChem CID 101303823) has the molecular formula C7H7ClKNO3S and a molecular weight of 259.75 g/mol. Its IUPAC name is potassium 5-amino-2-chloro-3-methylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 5-amino-2-chloro-3-methylbenzenesulfonate
PubChem CID101303823
Molecular FormulaC7H7ClKNO3S
Molecular Weight259.75 g/mol
Exact Mass258.95
IUPAC Namepotassium 5-amino-2-chloro-3-methylbenzenesulfonate
SMILESCc1cc(N)cc(S(=O)(=O)[O-])c1Cl.[K+]
InChIInChI=1S/C7H8ClNO3S.K/c1-4-2-5(9)3-6(7(4)8)13(10,11)12;/h2-3H,9H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyMWNBXMUICNYEKG-UHFFFAOYSA-M
XLogP-1.86
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
CID 101303910
lithium 2-amino-5-chloro-3-methylbenzenesulfonate
CID 101303751
trisodium;5-aminobenzene-1,2,3-trisulfonate
CID 101305558
bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
CID 101303842
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303855
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 114268504
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
4-chloro-5-methylbenzene-1,3-disulfonamide
CID 134098209
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
2-chloro-5-fluoro-3-methylbenzenesulfonamide
CID 119005031

Frequently Asked Questions

What is the IUPAC name of potassium 5-amino-2-chloro-3-methylbenzenesulfonate?
The IUPAC name of potassium 5-amino-2-chloro-3-methylbenzenesulfonate (CID 101303823) is potassium 5-amino-2-chloro-3-methylbenzenesulfonate.
What is the SMILES notation for potassium 5-amino-2-chloro-3-methylbenzenesulfonate?
The canonical SMILES for potassium 5-amino-2-chloro-3-methylbenzenesulfonate is Cc1cc(N)cc(S(=O)(=O)[O-])c1Cl.[K+].
What is the InChIKey of potassium 5-amino-2-chloro-3-methylbenzenesulfonate?
The InChIKey is MWNBXMUICNYEKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8ClNO3S.K/c1-4-2-5(9)3-6(7(4)8)13(10,11)12;/h2-3H,9H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 5-amino-2-chloro-3-methylbenzenesulfonate?
potassium 5-amino-2-chloro-3-methylbenzenesulfonate has a molecular weight of 259.75 g/mol, XLogP of -1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-amino-2-chloro-3-methylbenzenesulfonate is sourced from PubChem (CID 101303823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).