methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate

C16H18O4S — CID 101370858

IUPACmethyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate
SMILESC=CC1CC(C(=O)OC)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C16H18O4S/c1-4-13-11-16(10-12(13)2,15(17)20-3)21(18,19)14-8-6-5-7-9-14/h4-9,13H,1-2,10-11H2,3H3
InChIKeyMVSRZYKTFBHKOK-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.52
Rot. Bonds4

About methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate

methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate (PubChem CID 101370858) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate
PubChem CID101370858
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate
SMILESC=CC1CC(C(=O)OC)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C16H18O4S/c1-4-13-11-16(10-12(13)2,15(17)20-3)21(18,19)14-8-6-5-7-9-14/h4-9,13H,1-2,10-11H2,3H3
InChIKeyMVSRZYKTFBHKOK-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzenesulfonyl)cyclopentane-1-carboxylic acid
CID 14938070
Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
Ethyl 3-(4-fluorophenyl)sulfinylcyclopentane-1-carboxylate
CID 134510858
cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
CID 146374926
[Benzenesulfonyl-fluoro-(3-oxocyclopentyl)methyl] acetate
CID 152294737
CID 173866021
CID 173866021
[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclopentyl]methyl] acetate
CID 174507853

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate (CID 101370858) is methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate is C=CC1CC(C(=O)OC)(S(=O)(=O)c2ccccc2)CC1=C.
What is the InChIKey of methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is MVSRZYKTFBHKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-4-13-11-16(10-12(13)2,15(17)20-3)21(18,19)14-8-6-5-7-9-14/h4-9,13H,1-2,10-11H2,3H3.
What are the key properties of methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate?
methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-3-ethenyl-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 101370858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).