lithium 2-amino-5-methoxybenzenesulfonate

C7H8LiNO4S — CID 101304006

IUPAClithium 2-amino-5-methoxybenzenesulfonate
SMILESCOc1ccc(N)c(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C7H9NO4S.Li/c1-12-5-2-3-6(8)7(4-5)13(9,10)11;/h2-4H,8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyCPNVSVVJOIOZDS-UHFFFAOYSA-M
MW209.15 g/mol
LogP-2.81
Rot. Bonds2

About lithium 2-amino-5-methoxybenzenesulfonate

lithium 2-amino-5-methoxybenzenesulfonate (PubChem CID 101304006) has the molecular formula C7H8LiNO4S and a molecular weight of 209.15 g/mol. Its IUPAC name is lithium 2-amino-5-methoxybenzenesulfonate.

Molecular Properties

Compound Namelithium 2-amino-5-methoxybenzenesulfonate
PubChem CID101304006
Molecular FormulaC7H8LiNO4S
Molecular Weight209.15 g/mol
Exact Mass209.03
IUPAC Namelithium 2-amino-5-methoxybenzenesulfonate
SMILESCOc1ccc(N)c(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C7H9NO4S.Li/c1-12-5-2-3-6(8)7(4-5)13(9,10)11;/h2-4H,8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyCPNVSVVJOIOZDS-UHFFFAOYSA-M
XLogP-2.81
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
2-butan-2-ylsulfonyl-4-methoxyaniline
CID 81207556
2-(3,5-dimethylcyclohexyl)sulfonyl-4-methoxyaniline
CID 81207066
lithium 2,5-diaminobenzenesulfonate
CID 101305300
4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
CID 113474819
2,4-dimethoxyaniline;sulfuric acid
CID 160678823
disodium;5-amino-4-hydroxy-8-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 140667056

Frequently Asked Questions

What is the IUPAC name of lithium 2-amino-5-methoxybenzenesulfonate?
The IUPAC name of lithium 2-amino-5-methoxybenzenesulfonate (CID 101304006) is lithium 2-amino-5-methoxybenzenesulfonate.
What is the SMILES notation for lithium 2-amino-5-methoxybenzenesulfonate?
The canonical SMILES for lithium 2-amino-5-methoxybenzenesulfonate is COc1ccc(N)c(S(=O)(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 2-amino-5-methoxybenzenesulfonate?
The InChIKey is CPNVSVVJOIOZDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO4S.Li/c1-12-5-2-3-6(8)7(4-5)13(9,10)11;/h2-4H,8H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of lithium 2-amino-5-methoxybenzenesulfonate?
lithium 2-amino-5-methoxybenzenesulfonate has a molecular weight of 209.15 g/mol, XLogP of -2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-amino-5-methoxybenzenesulfonate is sourced from PubChem (CID 101304006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).