lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate

C10H9LiO7S — CID 174447252

IUPAClithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
SMILESCOC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)OC)c1.[Li+]
InChIInChI=1S/C10H10O7S.Li/c1-16-10(13)7-3-6(9(11)12)4-8(5-7)18(14,15)17-2;/h3-5H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyPMNPIWPVKXWKGZ-UHFFFAOYSA-M
MW280.18 g/mol
LogP-3.82
Rot. Bonds4

About lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate

lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate (PubChem CID 174447252) has the molecular formula C10H9LiO7S and a molecular weight of 280.18 g/mol. Its IUPAC name is lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate.

Molecular Properties

Compound Namelithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
PubChem CID174447252
Molecular FormulaC10H9LiO7S
Molecular Weight280.18 g/mol
Exact Mass280.02
IUPAC Namelithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
SMILESCOC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)OC)c1.[Li+]
InChIInChI=1S/C10H10O7S.Li/c1-16-10(13)7-3-6(9(11)12)4-8(5-7)18(14,15)17-2;/h3-5H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyPMNPIWPVKXWKGZ-UHFFFAOYSA-M
XLogP-3.82
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 5-3.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate
CID 87724499
sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
CID 87720985
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
CID 161109124
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate?
The IUPAC name of lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate (CID 174447252) is lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate.
What is the SMILES notation for lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate?
The canonical SMILES for lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate is COC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)OC)c1.[Li+].
What is the InChIKey of lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate?
The InChIKey is PMNPIWPVKXWKGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O7S.Li/c1-16-10(13)7-3-6(9(11)12)4-8(5-7)18(14,15)17-2;/h3-5H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate?
lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate has a molecular weight of 280.18 g/mol, XLogP of -3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate is sourced from PubChem (CID 174447252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).