5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid

C17H28F4O6S — CID 176875263

IUPAC5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
SMILESCC(C)(CCOC(=O)C1CCCCC1)OCCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H28F4O6S/c1-15(2,10-12-26-14(22)13-7-4-3-5-8-13)27-11-6-9-16(18,19)17(20,21)28(23,24)25/h13H,3-12H2,1-2H3,(H,23,24,25)
InChIKeyXZVIYZOXZXLIHO-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.19
Rot. Bonds11

About 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid

5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid (PubChem CID 176875263) has the molecular formula C17H28F4O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid.

Molecular Properties

Compound Name5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
PubChem CID176875263
Molecular FormulaC17H28F4O6S
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
SMILESCC(C)(CCOC(=O)C1CCCCC1)OCCCC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H28F4O6S/c1-15(2,10-12-26-14(22)13-7-4-3-5-8-13)27-11-6-9-16(18,19)17(20,21)28(23,24)25/h13H,3-12H2,1-2H3,(H,23,24,25)
InChIKeyXZVIYZOXZXLIHO-UHFFFAOYSA-N
XLogP4.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
4-[(E)-1-(cyclohexanecarbonyloxy)-1-fluoro-2-oxopent-3-enoxy]-1,1-difluorobutane-1-sulfonic acid
CID 123464143
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate
CID 58445742
[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate
CID 144560325
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate
CID 123467642
1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid
CID 176875288
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
CID 164777532

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid?
The IUPAC name of 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid (CID 176875263) is 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid.
What is the SMILES notation for 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid?
The canonical SMILES for 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid is CC(C)(CCOC(=O)C1CCCCC1)OCCCC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid?
The InChIKey is XZVIYZOXZXLIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F4O6S/c1-15(2,10-12-26-14(22)13-7-4-3-5-8-13)27-11-6-9-16(18,19)17(20,21)28(23,24)25/h13H,3-12H2,1-2H3,(H,23,24,25).
What are the key properties of 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid?
5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid has a molecular weight of 436.46 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid is sourced from PubChem (CID 176875263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).