lithium 3-ethoxycarbonylbenzenesulfonate

C9H9LiO5S — CID 161286233

IUPAClithium 3-ethoxycarbonylbenzenesulfonate
SMILESCCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C9H10O5S.Li/c1-2-14-9(10)7-4-3-5-8(6-7)15(11,12)13;/h3-6H,2H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyAROMGDZMAKBLFS-UHFFFAOYSA-M
MW236.17 g/mol
LogP-2.23
Rot. Bonds3

About lithium 3-ethoxycarbonylbenzenesulfonate

lithium 3-ethoxycarbonylbenzenesulfonate (PubChem CID 161286233) has the molecular formula C9H9LiO5S and a molecular weight of 236.17 g/mol. Its IUPAC name is lithium 3-ethoxycarbonylbenzenesulfonate.

Molecular Properties

Compound Namelithium 3-ethoxycarbonylbenzenesulfonate
PubChem CID161286233
Molecular FormulaC9H9LiO5S
Molecular Weight236.17 g/mol
Exact Mass236.03
IUPAC Namelithium 3-ethoxycarbonylbenzenesulfonate
SMILESCCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C9H10O5S.Li/c1-2-14-9(10)7-4-3-5-8(6-7)15(11,12)13;/h3-6H,2H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyAROMGDZMAKBLFS-UHFFFAOYSA-M
XLogP-2.23
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
CID 60610967
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
dipotassium;3-[3-(2-aminoethyl)-3-(methanesulfonamido)-5-(3-sulfonatobenzoyl)oxypentoxy]carbonylbenzenesulfonate
CID 23545197
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833

Frequently Asked Questions

What is the IUPAC name of lithium 3-ethoxycarbonylbenzenesulfonate?
The IUPAC name of lithium 3-ethoxycarbonylbenzenesulfonate (CID 161286233) is lithium 3-ethoxycarbonylbenzenesulfonate.
What is the SMILES notation for lithium 3-ethoxycarbonylbenzenesulfonate?
The canonical SMILES for lithium 3-ethoxycarbonylbenzenesulfonate is CCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 3-ethoxycarbonylbenzenesulfonate?
The InChIKey is AROMGDZMAKBLFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O5S.Li/c1-2-14-9(10)7-4-3-5-8(6-7)15(11,12)13;/h3-6H,2H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 3-ethoxycarbonylbenzenesulfonate?
lithium 3-ethoxycarbonylbenzenesulfonate has a molecular weight of 236.17 g/mol, XLogP of -2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-ethoxycarbonylbenzenesulfonate is sourced from PubChem (CID 161286233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).