methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate

C8H12F2O4S — CID 123843298

IUPACmethyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate
SMILESCOC(=O)C(F)(C=CC(C)C)S(=O)(=O)F
InChIInChI=1S/C8H12F2O4S/c1-6(2)4-5-8(9,7(11)14-3)15(10,12)13/h4-6H,1-3H3
InChIKeyHSRDHFZMPDFSNF-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.34
Rot. Bonds4

About methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate

methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate (PubChem CID 123843298) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate
PubChem CID123843298
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Namemethyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate
SMILESCOC(=O)C(F)(C=CC(C)C)S(=O)(=O)F
InChIInChI=1S/C8H12F2O4S/c1-6(2)4-5-8(9,7(11)14-3)15(10,12)13/h4-6H,1-3H3
InChIKeyHSRDHFZMPDFSNF-UHFFFAOYSA-N
XLogP1.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.34
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

methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
dimethyl (Z)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate
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methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate
CID 18924168
tri(propan-2-yl)silyl 2,2-difluoro-2-fluorosulfonylacetate
CID 87764998
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
CID 59544976
dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
CID 102512577
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
methyl (4R)-4-amino-2,2-difluorohex-5-enoate
CID 146622287
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
methyl 2-azidosulfonyl-2,2-difluoroacetate
CID 12916791
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate?
The IUPAC name of methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate (CID 123843298) is methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate.
What is the SMILES notation for methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate?
The canonical SMILES for methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate is COC(=O)C(F)(C=CC(C)C)S(=O)(=O)F.
What is the InChIKey of methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate?
The InChIKey is HSRDHFZMPDFSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-6(2)4-5-8(9,7(11)14-3)15(10,12)13/h4-6H,1-3H3.
What are the key properties of methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate?
methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate has a molecular weight of 242.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-fluorosulfonyl-5-methylhex-3-enoate is sourced from PubChem (CID 123843298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).