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

C16H24F2O8S — CID 165039043

IUPAC1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCCC1C(=O)OCC1(C)COC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H24F2O8S/c1-10(16(17,18)27(21,22)23)26-14(20)12-6-4-3-5-11(12)13(19)25-9-15(2)7-24-8-15/h10-12H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyUECCUFPSEQUKIL-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.78
Rot. Bonds7

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

1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 165039043) has the molecular formula C16H24F2O8S and a molecular weight of 414.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID165039043
Molecular FormulaC16H24F2O8S
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1CCCCC1C(=O)OCC1(C)COC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H24F2O8S/c1-10(16(17,18)27(21,22)23)26-14(20)12-6-4-3-5-11(12)13(19)25-9-15(2)7-24-8-15/h10-12H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyUECCUFPSEQUKIL-UHFFFAOYSA-N
XLogP1.78
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.78
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

1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 129070545
1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 164947467
2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165042425
2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163658424
1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 165034443
1,1-difluoro-2-[2-[(2-hydroxy-3,5-diiodobenzoyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 161462840
1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 88902024
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
CID 88593992
1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid
CID 170015833
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 165039043) is 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is CC(OC(=O)C1CCCCC1C(=O)OCC1(C)COC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is UECCUFPSEQUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O8S/c1-10(16(17,18)27(21,22)23)26-14(20)12-6-4-3-5-11(12)13(19)25-9-15(2)7-24-8-15/h10-12H,3-9H2,1-2H3,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 414.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 165039043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).