methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate

C24H29F2NO3S — CID 175008134

IUPACmethyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cccc(-c2cccc(C=CCCN3CCC(F)(F)C3)c2C)c1C
InChIInChI=1S/C24H29F2NO3S/c1-18-20(8-4-5-14-27-15-13-24(25,26)17-27)9-6-11-22(18)23-12-7-10-21(19(23)2)16-31(28,29)30-3/h4,6-12H,5,13-17H2,1-3H3
InChIKeyVAGXAKWWJCFHRL-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.19
Rot. Bonds8

About methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate

methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate (PubChem CID 175008134) has the molecular formula C24H29F2NO3S and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
PubChem CID175008134
Molecular FormulaC24H29F2NO3S
Molecular Weight449.56 g/mol
Exact Mass449.18
IUPAC Namemethyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
SMILESCOS(=O)(=O)Cc1cccc(-c2cccc(C=CCCN3CCC(F)(F)C3)c2C)c1C
InChIInChI=1S/C24H29F2NO3S/c1-18-20(8-4-5-14-27-15-13-24(25,26)17-27)9-6-11-22(18)23-12-7-10-21(19(23)2)16-31(28,29)30-3/h4,6-12H,5,13-17H2,1-3H3
InChIKeyVAGXAKWWJCFHRL-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrrolidin-1-ylethyl diphenylmethanesulfinate
CID 233764
(2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
CID 135066558
3-Phenyl-1-((4-(trifluoromethyl)benzyl)sulfonyl)pyrrolidine
CID 71796435
N-(cyanomethyl)-1-[2-ethyl-3-(trifluoromethyl)phenyl]-N-hexylmethanesulfonamide
CID 20043232
2-[Methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride
CID 130224605
2,4-Dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine
CID 143480710
N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid
CID 171924328
methyl [3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
CID 175008133
1-Fluoro-2-[1-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 178516102
2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
CID 25179186
1-((3-Fluorobenzyl)sulfonyl)-3-phenylpyrrolidine
CID 49747883
1-((4-Fluorobenzyl)sulfonyl)-3-phenylpyrrolidine
CID 51055230

Frequently Asked Questions

What is the IUPAC name of methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate?
The IUPAC name of methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate (CID 175008134) is methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate.
What is the SMILES notation for methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate?
The canonical SMILES for methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate is COS(=O)(=O)Cc1cccc(-c2cccc(C=CCCN3CCC(F)(F)C3)c2C)c1C.
What is the InChIKey of methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate?
The InChIKey is VAGXAKWWJCFHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO3S/c1-18-20(8-4-5-14-27-15-13-24(25,26)17-27)9-6-11-22(18)23-12-7-10-21(19(23)2)16-31(28,29)30-3/h4,6-12H,5,13-17H2,1-3H3.
What are the key properties of methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate?
methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate has a molecular weight of 449.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate is sourced from PubChem (CID 175008134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).