4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H22ClF2NO6S2 — CID 159280628

IUPAC4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H15F2NO4S.C7H7ClO2S/c1-9-3-5-10(6-4-9)21(18,19)16-8-13(14,15)7-11(16)12(17)20-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11H,7-8H2,1-2H3;2-5H,1H3/t11-;/m0./s1
InChIKeyKYWGOGBWAKFEGA-MERQFXBCSA-N
MW509.98 g/mol
LogP3.49
Rot. Bonds4

About 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 159280628) has the molecular formula C20H22ClF2NO6S2 and a molecular weight of 509.98 g/mol. Its IUPAC name is 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID159280628
Molecular FormulaC20H22ClF2NO6S2
Molecular Weight509.98 g/mol
Exact Mass509.05
IUPAC Name4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H15F2NO4S.C7H7ClO2S/c1-9-3-5-10(6-4-9)21(18,19)16-8-13(14,15)7-11(16)12(17)20-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11H,7-8H2,1-2H3;2-5H,1H3/t11-;/m0./s1
InChIKeyKYWGOGBWAKFEGA-MERQFXBCSA-N
XLogP3.49
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.98
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
Methyl 1-(2-naphthylsulfonyl)pyrrolidine-2-carboxylate
CID 650864
1-((3-(Trifluoromethyl)phenyl)sulfonyl)pyrrolidine-2-carboxylic acid
CID 2777712
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 159280628) is 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KYWGOGBWAKFEGA-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15F2NO4S.C7H7ClO2S/c1-9-3-5-10(6-4-9)21(18,19)16-8-13(14,15)7-11(16)12(17)20-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11H,7-8H2,1-2H3;2-5H,1H3/t11-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 509.98 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonyl chloride;methyl (2S)-4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 159280628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).