methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate

C13H14O4S — CID 14108399

IUPACmethyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H14O4S/c1-17-13(14)10-7-8-12(9-10)18(15,16)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyQCOGJOMMXSNXIM-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.93
Rot. Bonds3

About methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate

methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate (PubChem CID 14108399) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate
PubChem CID14108399
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H14O4S/c1-17-13(14)10-7-8-12(9-10)18(15,16)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyQCOGJOMMXSNXIM-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 11110416
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
(5-tert-butylcyclohexen-1-yl)sulfonylbenzene
CID 10826479
methyl (2R,3aS,7aR)-7a-(benzenesulfonyl)-5-oxo-2,3,3a,4-tetrahydro-1H-indene-2-carboxylate
CID 95565155
2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
CID 22298015
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
methyl (1R,5R)-5-[2-(benzenesulfonyl)-2-chloro-2-phenylacetyl]oxycyclohex-3-ene-1-carboxylate
CID 102042534
methyl 1-[4-(benzenesulfonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5180333
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate (CID 14108399) is methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate is COC(=O)C1CC=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate?
The InChIKey is QCOGJOMMXSNXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-17-13(14)10-7-8-12(9-10)18(15,16)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate?
methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 14108399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).