lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate

C11H11ClLiNO5S — CID 101303942

IUPAClithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
SMILESCC(=O)CC(=O)Nc1cc(Cl)c(S(=O)(=O)[O-])cc1C.[Li+]
InChIInChI=1S/C11H12ClNO5S.Li/c1-6-3-10(19(16,17)18)8(12)5-9(6)13-11(15)4-7(2)14;/h3,5H,4H2,1-2H3,(H,13,15)(H,16,17,18);/q;+1/p-1
InChIKeyIGRHZCVTTXWKRA-UHFFFAOYSA-M
MW311.67 g/mol
LogP-1.53
Rot. Bonds4

About lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate

lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate (PubChem CID 101303942) has the molecular formula C11H11ClLiNO5S and a molecular weight of 311.67 g/mol. Its IUPAC name is lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate.

Molecular Properties

Compound Namelithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
PubChem CID101303942
Molecular FormulaC11H11ClLiNO5S
Molecular Weight311.67 g/mol
Exact Mass311.02
IUPAC Namelithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
SMILESCC(=O)CC(=O)Nc1cc(Cl)c(S(=O)(=O)[O-])cc1C.[Li+]
InChIInChI=1S/C11H12ClNO5S.Li/c1-6-3-10(19(16,17)18)8(12)5-9(6)13-11(15)4-7(2)14;/h3,5H,4H2,1-2H3,(H,13,15)(H,16,17,18);/q;+1/p-1
InChIKeyIGRHZCVTTXWKRA-UHFFFAOYSA-M
XLogP-1.53
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513212
3-methyl-4-(3-oxobutanoylamino)benzamide
CID 61251334
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513232
N-(5-chloro-2-methyl-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104668375
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
4-chloro-2-methyl-3-(3-oxobutanoylamino)benzenesulfonic acid
CID 101303932
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
CID 54486793
N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 141023535

Frequently Asked Questions

What is the IUPAC name of lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
The IUPAC name of lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate (CID 101303942) is lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate.
What is the SMILES notation for lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
The canonical SMILES for lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate is CC(=O)CC(=O)Nc1cc(Cl)c(S(=O)(=O)[O-])cc1C.[Li+].
What is the InChIKey of lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
The InChIKey is IGRHZCVTTXWKRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12ClNO5S.Li/c1-6-3-10(19(16,17)18)8(12)5-9(6)13-11(15)4-7(2)14;/h3,5H,4H2,1-2H3,(H,13,15)(H,16,17,18);/q;+1/p-1.
What are the key properties of lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate?
lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate has a molecular weight of 311.67 g/mol, XLogP of -1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate is sourced from PubChem (CID 101303942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).