3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid

C23H32F6O10S2 — CID 146263274

IUPAC3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid
SMILESO=C(CC1CCCC(C23CCC(CC2CC(=O)OC(CS(=O)(=O)O)C(F)(F)F)C3)C1)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C23H32F6O10S2/c24-22(25,26)17(11-40(32,33)34)38-19(30)8-13-2-1-3-15(6-13)21-5-4-14(10-21)7-16(21)9-20(31)39-18(23(27,28)29)12-41(35,36)37/h13-18H,1-12H2,(H,32,33,34)(H,35,36,37)
InChIKeyLXISWGWGTQHMCD-UHFFFAOYSA-N
MW646.62 g/mol
LogP4.10
Rot. Bonds11

About 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid (PubChem CID 146263274) has the molecular formula C23H32F6O10S2 and a molecular weight of 646.62 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid
PubChem CID146263274
Molecular FormulaC23H32F6O10S2
Molecular Weight646.62 g/mol
Exact Mass646.13
IUPAC Name3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid
SMILESO=C(CC1CCCC(C23CCC(CC2CC(=O)OC(CS(=O)(=O)O)C(F)(F)F)C3)C1)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C23H32F6O10S2/c24-22(25,26)17(11-40(32,33)34)38-19(30)8-13-2-1-3-15(6-13)21-5-4-14(10-21)7-16(21)9-20(31)39-18(23(27,28)29)12-41(35,36)37/h13-18H,1-12H2,(H,32,33,34)(H,35,36,37)
InChIKeyLXISWGWGTQHMCD-UHFFFAOYSA-N
XLogP4.10
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid (CID 146263274) is 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid is O=C(CC1CCCC(C23CCC(CC2CC(=O)OC(CS(=O)(=O)O)C(F)(F)F)C3)C1)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid?
The InChIKey is LXISWGWGTQHMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O10S2/c24-22(25,26)17(11-40(32,33)34)38-19(30)8-13-2-1-3-15(6-13)21-5-4-14(10-21)7-16(21)9-20(31)39-18(23(27,28)29)12-41(35,36)37/h13-18H,1-12H2,(H,32,33,34)(H,35,36,37).
What are the key properties of 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid has a molecular weight of 646.62 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 146263274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).