1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid

C16H26F2O6S — CID 155094495

IUPAC1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid
SMILESCCCC1(O)C(C)CC2CC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1C2
InChIInChI=1S/C16H26F2O6S/c1-3-4-15(20)10(2)5-11-6-12(8-13(15)7-11)14(19)24-9-16(17,18)25(21,22)23/h10-13,20H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyMHHDBDABKLTZCL-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.61
Rot. Bonds6

About 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid (PubChem CID 155094495) has the molecular formula C16H26F2O6S and a molecular weight of 384.44 g/mol. Its IUPAC name is 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid
PubChem CID155094495
Molecular FormulaC16H26F2O6S
Molecular Weight384.44 g/mol
Exact Mass384.14
IUPAC Name1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid
SMILESCCCC1(O)C(C)CC2CC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1C2
InChIInChI=1S/C16H26F2O6S/c1-3-4-15(20)10(2)5-11-6-12(8-13(15)7-11)14(19)24-9-16(17,18)25(21,22)23/h10-13,20H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyMHHDBDABKLTZCL-UHFFFAOYSA-N
XLogP2.61
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.61
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 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid (CID 155094495) is 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid is CCCC1(O)C(C)CC2CC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1C2.
What is the InChIKey of 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid?
The InChIKey is MHHDBDABKLTZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O6S/c1-3-4-15(20)10(2)5-11-6-12(8-13(15)7-11)14(19)24-9-16(17,18)25(21,22)23/h10-13,20H,3-9H2,1-2H3,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid has a molecular weight of 384.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 155094495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).