2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C22H32F2O7S — CID 89099583

IUPAC2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(CC1CC2C3CC(COC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2C1)OCC1CCCCC1
InChIInChI=1S/C22H32F2O7S/c23-22(24,32(27,28)29)21(26)31-12-16-9-15-10-18(16)19-7-14(6-17(15)19)8-20(25)30-11-13-4-2-1-3-5-13/h13-19H,1-12H2,(H,27,28,29)
InChIKeyINYOQUOMAVHADM-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.82
Rot. Bonds8

About 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89099583) has the molecular formula C22H32F2O7S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89099583
Molecular FormulaC22H32F2O7S
Molecular Weight478.55 g/mol
Exact Mass478.18
IUPAC Name2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(CC1CC2C3CC(COC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2C1)OCC1CCCCC1
InChIInChI=1S/C22H32F2O7S/c23-22(24,32(27,28)29)21(26)31-12-16-9-15-10-18(16)19-7-14(6-17(15)19)8-20(25)30-11-13-4-2-1-3-5-13/h13-19H,1-12H2,(H,27,28,29)
InChIKeyINYOQUOMAVHADM-UHFFFAOYSA-N
XLogP3.82
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89099583) is 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(CC1CC2C3CC(COC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2C1)OCC1CCCCC1.
What is the InChIKey of 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is INYOQUOMAVHADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O7S/c23-22(24,32(27,28)29)21(26)31-12-16-9-15-10-18(16)19-7-14(6-17(15)19)8-20(25)30-11-13-4-2-1-3-5-13/h13-19H,1-12H2,(H,27,28,29).
What are the key properties of 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 478.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(cyclohexylmethoxy)-2-oxoethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89099583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).