1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

C16H21F5O8S — CID 129070545

IUPAC1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCC1(COC(=O)C2CCCCC2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)COC1
InChIInChI=1S/C16H21F5O8S/c1-14(6-27-7-14)8-28-11(22)9-4-2-3-5-10(9)12(23)29-13(15(17,18)19)16(20,21)30(24,25)26/h9-10,13H,2-8H2,1H3,(H,24,25,26)
InChIKeyKHZQZCYUKZVDSI-UHFFFAOYSA-N
MW468.39 g/mol
LogP2.33
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 129070545) has the molecular formula C16H21F5O8S and a molecular weight of 468.39 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID129070545
Molecular FormulaC16H21F5O8S
Molecular Weight468.39 g/mol
Exact Mass468.09
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCC1(COC(=O)C2CCCCC2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)COC1
InChIInChI=1S/C16H21F5O8S/c1-14(6-27-7-14)8-28-11(22)9-4-2-3-5-10(9)12(23)29-13(15(17,18)19)16(20,21)30(24,25)26/h9-10,13H,2-8H2,1H3,(H,24,25,26)
InChIKeyKHZQZCYUKZVDSI-UHFFFAOYSA-N
XLogP2.33
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 165039043
1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 88902024
1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 164947467
1,1,3,3,3-pentafluoro-2-[2-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid
CID 170444324
1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 164728242
1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid
CID 170444347
2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887
2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid
CID 170444310
2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 126658465
2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 121311778
(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
CID 88593992

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 129070545) is 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is CC1(COC(=O)C2CCCCC2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)COC1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is KHZQZCYUKZVDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O8S/c1-14(6-27-7-14)8-28-11(22)9-4-2-3-5-10(9)12(23)29-13(15(17,18)19)16(20,21)30(24,25)26/h9-10,13H,2-8H2,1H3,(H,24,25,26).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 468.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129070545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).