lithium 2-amino-5-chloro-3-methylbenzenesulfonate

C7H7ClLiNO3S — CID 101303751

IUPAClithium 2-amino-5-chloro-3-methylbenzenesulfonate
SMILESCc1cc(Cl)cc(S(=O)(=O)[O-])c1N.[Li+]
InChIInChI=1S/C7H8ClNO3S.Li/c1-4-2-5(8)3-6(7(4)9)13(10,11)12;/h2-3H,9H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyLHTXNMBAENTVCW-UHFFFAOYSA-M
MW227.60 g/mol
LogP-1.86
Rot. Bonds1

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

lithium 2-amino-5-chloro-3-methylbenzenesulfonate (PubChem CID 101303751) has the molecular formula C7H7ClLiNO3S and a molecular weight of 227.60 g/mol. Its IUPAC name is lithium 2-amino-5-chloro-3-methylbenzenesulfonate.

Molecular Properties

Compound Namelithium 2-amino-5-chloro-3-methylbenzenesulfonate
PubChem CID101303751
Molecular FormulaC7H7ClLiNO3S
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Namelithium 2-amino-5-chloro-3-methylbenzenesulfonate
SMILESCc1cc(Cl)cc(S(=O)(=O)[O-])c1N.[Li+]
InChIInChI=1S/C7H8ClNO3S.Li/c1-4-2-5(8)3-6(7(4)9)13(10,11)12;/h2-3H,9H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyLHTXNMBAENTVCW-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 ≤ 500227.60
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

bis(3-amino-2-chloro-4-methylbenzenesulfonate);nickel(2+)
CID 101303842
tris(2-amino-4-chloro-6-methylbenzenesulfonate);nickel(3+)
CID 101303865
potassium 5-amino-2-chloro-3-methylbenzenesulfonate
CID 101303823
bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303858
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303855
barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
CID 139842253
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556
4-chloro-2-ethyl-6-methylaniline
CID 3018019
2-bromo-4-chloro-6-methylaniline
CID 20543754
calcium bis(5-amino-3-chloro-2-methylbenzenesulfonate)
CID 101303910
2-amino-4-chloro-6-methylbenzenesulfonamide
CID 142791443
5-chloro-3-methyl-2-nitrobenzenesulfonyl chloride
CID 131471167

Frequently Asked Questions

What is the IUPAC name of lithium 2-amino-5-chloro-3-methylbenzenesulfonate?
The IUPAC name of lithium 2-amino-5-chloro-3-methylbenzenesulfonate (CID 101303751) is lithium 2-amino-5-chloro-3-methylbenzenesulfonate.
What is the SMILES notation for lithium 2-amino-5-chloro-3-methylbenzenesulfonate?
The canonical SMILES for lithium 2-amino-5-chloro-3-methylbenzenesulfonate is Cc1cc(Cl)cc(S(=O)(=O)[O-])c1N.[Li+].
What is the InChIKey of lithium 2-amino-5-chloro-3-methylbenzenesulfonate?
The InChIKey is LHTXNMBAENTVCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8ClNO3S.Li/c1-4-2-5(8)3-6(7(4)9)13(10,11)12;/h2-3H,9H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of lithium 2-amino-5-chloro-3-methylbenzenesulfonate?
lithium 2-amino-5-chloro-3-methylbenzenesulfonate has a molecular weight of 227.60 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 lithium 2-amino-5-chloro-3-methylbenzenesulfonate is sourced from PubChem (CID 101303751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).