2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate

C12H18FNO4S — CID 87677623

IUPAC2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/CCCF)nc1CCOS(C)(=O)=O
InChIInChI=1S/C12H18FNO4S/c1-10-11(7-9-17-19(2,15)16)14-12(18-10)6-4-3-5-8-13/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyXJYNXZNLKIORDY-GQCTYLIASA-N
MW291.34 g/mol
LogP2.26
Rot. Bonds8

About 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate

2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 87677623) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID87677623
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILESCc1oc(/C=C/CCCF)nc1CCOS(C)(=O)=O
InChIInChI=1S/C12H18FNO4S/c1-10-11(7-9-17-19(2,15)16)14-12(18-10)6-4-3-5-8-13/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyXJYNXZNLKIORDY-GQCTYLIASA-N
XLogP2.26
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 87677623) is 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is Cc1oc(/C=C/CCCF)nc1CCOS(C)(=O)=O.
What is the InChIKey of 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is XJYNXZNLKIORDY-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-10-11(7-9-17-19(2,15)16)14-12(18-10)6-4-3-5-8-13/h4,6H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 291.34 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 87677623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).