[(E)-5-methylsulfonyloxypent-3-enyl] formate

C7H12O5S — CID 87347745

IUPAC[(E)-5-methylsulfonyloxypent-3-enyl] formate
SMILESCS(=O)(=O)OC/C=C/CCOC=O
InChIInChI=1S/C7H12O5S/c1-13(9,10)12-6-4-2-3-5-11-7-8/h2,4,7H,3,5-6H2,1H3/b4-2+
InChIKeyYMGYXOHKLATLKQ-DUXPYHPUSA-N
MW208.23 g/mol
LogP0.08
Rot. Bonds7

About [(E)-5-methylsulfonyloxypent-3-enyl] formate

[(E)-5-methylsulfonyloxypent-3-enyl] formate (PubChem CID 87347745) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is [(E)-5-methylsulfonyloxypent-3-enyl] formate.

Molecular Properties

Compound Name[(E)-5-methylsulfonyloxypent-3-enyl] formate
PubChem CID87347745
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name[(E)-5-methylsulfonyloxypent-3-enyl] formate
SMILESCS(=O)(=O)OC/C=C/CCOC=O
InChIInChI=1S/C7H12O5S/c1-13(9,10)12-6-4-2-3-5-11-7-8/h2,4,7H,3,5-6H2,1H3/b4-2+
InChIKeyYMGYXOHKLATLKQ-DUXPYHPUSA-N
XLogP0.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-pent-3-enyl] formate
CID 14644551
[(Z)-5-aminopent-3-enyl] formate
CID 144716376
dec-4-enyl methanesulfonate
CID 123139134
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
[(E)-3-[tert-butyl(dimethyl)silyl]prop-2-enyl] methanesulfonate
CID 19437001
but-3-enyl formate
CID 10909500
[5-(methylamino)-5-oxopent-3-enyl] methanesulfonate
CID 134519355
[(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate
CID 170782113
4-methylsulfonyloxybut-1-ynyl formate
CID 89412342
5-(4-chlorophenyl)pent-3-enyl formate
CID 91804697

Frequently Asked Questions

What is the IUPAC name of [(E)-5-methylsulfonyloxypent-3-enyl] formate?
The IUPAC name of [(E)-5-methylsulfonyloxypent-3-enyl] formate (CID 87347745) is [(E)-5-methylsulfonyloxypent-3-enyl] formate.
What is the SMILES notation for [(E)-5-methylsulfonyloxypent-3-enyl] formate?
The canonical SMILES for [(E)-5-methylsulfonyloxypent-3-enyl] formate is CS(=O)(=O)OC/C=C/CCOC=O.
What is the InChIKey of [(E)-5-methylsulfonyloxypent-3-enyl] formate?
The InChIKey is YMGYXOHKLATLKQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H12O5S/c1-13(9,10)12-6-4-2-3-5-11-7-8/h2,4,7H,3,5-6H2,1H3/b4-2+.
What are the key properties of [(E)-5-methylsulfonyloxypent-3-enyl] formate?
[(E)-5-methylsulfonyloxypent-3-enyl] formate has a molecular weight of 208.23 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-methylsulfonyloxypent-3-enyl] formate is sourced from PubChem (CID 87347745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).