3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid

C13H19F3O5S — CID 88903471

IUPAC3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(CC1CCCC2CCC21)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F3O5S/c14-11(13(15,16)22(18,19)20)7-21-12(17)6-9-3-1-2-8-4-5-10(8)9/h8-11H,1-7H2,(H,18,19,20)
InChIKeyCQMIMKDKMLGWBK-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.56
Rot. Bonds6

About 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid

3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 88903471) has the molecular formula C13H19F3O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID88903471
Molecular FormulaC13H19F3O5S
Molecular Weight344.35 g/mol
Exact Mass344.09
IUPAC Name3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(CC1CCCC2CCC21)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F3O5S/c14-11(13(15,16)22(18,19)20)7-21-12(17)6-9-3-1-2-8-4-5-10(8)9/h8-11H,1-7H2,(H,18,19,20)
InChIKeyCQMIMKDKMLGWBK-UHFFFAOYSA-N
XLogP2.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422401
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid
CID 88903461
3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422508
1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
CID 118861925
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
CID 58422400
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate
CID 58422467
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid
CID 58422434
methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
CID 10986655

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (CID 88903471) is 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid is O=C(CC1CCCC2CCC21)OCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is CQMIMKDKMLGWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O5S/c14-11(13(15,16)22(18,19)20)7-21-12(17)6-9-3-1-2-8-4-5-10(8)9/h8-11H,1-7H2,(H,18,19,20).
What are the key properties of 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 344.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 88903471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).