4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid

C16H23F3O7S — CID 123464143

IUPAC4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid
SMILESC/C=C/C(=O)C(F)(OCCCC(F)(F)S(=O)(=O)O)OC(=O)C1CCCCC1
InChIInChI=1S/C16H23F3O7S/c1-2-7-13(20)16(19,26-14(21)12-8-4-3-5-9-12)25-11-6-10-15(17,18)27(22,23)24/h2,7,12H,3-6,8-11H2,1H3,(H,22,23,24)/b7-2+
InChIKeyHYWJLOLRSSKHPS-FARCUNLSSA-N
MW416.41 g/mol
LogP3.16
Rot. Bonds10

About 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid

4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid (PubChem CID 123464143) has the molecular formula C16H23F3O7S and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid
PubChem CID123464143
Molecular FormulaC16H23F3O7S
Molecular Weight416.41 g/mol
Exact Mass416.11
IUPAC Name4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid
SMILESC/C=C/C(=O)C(F)(OCCCC(F)(F)S(=O)(=O)O)OC(=O)C1CCCCC1
InChIInChI=1S/C16H23F3O7S/c1-2-7-13(20)16(19,26-14(21)12-8-4-3-5-9-12)25-11-6-10-15(17,18)27(22,23)24/h2,7,12H,3-6,8-11H2,1H3,(H,22,23,24)/b7-2+
InChIKeyHYWJLOLRSSKHPS-FARCUNLSSA-N
XLogP3.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 176875263
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
tert-butyl cyclododecanecarboxylate
CID 154013086
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
1,1-difluoro-5-methoxypentane-1-sulfonic acid
CID 58100652
[2-(3,3-difluorobutoxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl] cyclohexanecarboxylate
CID 118261279
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid?
The IUPAC name of 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid (CID 123464143) is 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid is C/C=C/C(=O)C(F)(OCCCC(F)(F)S(=O)(=O)O)OC(=O)C1CCCCC1.
What is the InChIKey of 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid?
The InChIKey is HYWJLOLRSSKHPS-FARCUNLSSA-N. The full InChI is InChI=1S/C16H23F3O7S/c1-2-7-13(20)16(19,26-14(21)12-8-4-3-5-9-12)25-11-6-10-15(17,18)27(22,23)24/h2,7,12H,3-6,8-11H2,1H3,(H,22,23,24)/b7-2+.
What are the key properties of 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid?
4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid has a molecular weight of 416.41 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid is sourced from PubChem (CID 123464143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).