2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate

C12H17NO5S — CID 44659219

IUPAC2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)c(C)c1N1CCCC1=O.O
InChIInChI=1S/C12H15NO4S.H2O/c1-8-5-6-10(18(15,16)17)9(2)12(8)13-7-3-4-11(13)14;/h5-6H,3-4,7H2,1-2H3,(H,15,16,17);1H2
InChIKeyOMQLBNYXPLGBQR-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.85
Rot. Bonds2

About 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate

2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate (PubChem CID 44659219) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate.

Molecular Properties

Compound Name2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate
PubChem CID44659219
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate
SMILESCc1ccc(S(=O)(=O)O)c(C)c1N1CCCC1=O.O
InChIInChI=1S/C12H15NO4S.H2O/c1-8-5-6-10(18(15,16)17)9(2)12(8)13-7-3-4-11(13)14;/h5-6H,3-4,7H2,1-2H3,(H,15,16,17);1H2
InChIKeyOMQLBNYXPLGBQR-UHFFFAOYSA-N
XLogP0.85
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 60591526
1-(3-amino-2,4-dimethylphenyl)pyrrolidin-2-one
CID 12833278
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
1-[6-hydroxy-3-(2-hydroxyphenyl)-2-methylphenyl]pyrrolidin-2-one
CID 70372340
1-(2-propan-2-ylsulfonylphenyl)pyrrolidin-2-one
CID 166609167
1-(3-iodo-4-methylphenyl)pyrrolidin-2-one
CID 70646399
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 175784876
N-cyclopentyl-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 47081376
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
1-(6-bromo-3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 177346413
2,6-dimethyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
CID 16642641

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate?
The IUPAC name of 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate (CID 44659219) is 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate.
What is the SMILES notation for 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate?
The canonical SMILES for 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate is Cc1ccc(S(=O)(=O)O)c(C)c1N1CCCC1=O.O.
What is the InChIKey of 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate?
The InChIKey is OMQLBNYXPLGBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S.H2O/c1-8-5-6-10(18(15,16)17)9(2)12(8)13-7-3-4-11(13)14;/h5-6H,3-4,7H2,1-2H3,(H,15,16,17);1H2.
What are the key properties of 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate?
2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate has a molecular weight of 287.34 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;hydrate is sourced from PubChem (CID 44659219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).