3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

C18H23F5O7S — CID 87617946

IUPAC3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H23F5O7S/c19-17(20,21)16(11-4-2-1-3-5-11,18(22,23)31(27,28)29)30-15(26)13-10-7-6-9(8-10)12(13)14(24)25/h9-13H,1-8H2,(H,24,25)(H,27,28,29)
InChIKeyVUXXLELAEJJHOS-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.64
Rot. Bonds6

About 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid

3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 87617946) has the molecular formula C18H23F5O7S and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID87617946
Molecular FormulaC18H23F5O7S
Molecular Weight478.43 g/mol
Exact Mass478.11
IUPAC Name3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H23F5O7S/c19-17(20,21)16(11-4-2-1-3-5-11,18(22,23)31(27,28)29)30-15(26)13-10-7-6-9(8-10)12(13)14(24)25/h9-13H,1-8H2,(H,24,25)(H,27,28,29)
InChIKeyVUXXLELAEJJHOS-UHFFFAOYSA-N
XLogP3.64
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 87617946) is 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)OC(C1CCCCC1)(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VUXXLELAEJJHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O7S/c19-17(20,21)16(11-4-2-1-3-5-11,18(22,23)31(27,28)29)30-15(26)13-10-7-6-9(8-10)12(13)14(24)25/h9-13H,1-8H2,(H,24,25)(H,27,28,29).
What are the key properties of 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 478.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 87617946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).