1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

C16H22F2O5S — CID 89150609

IUPAC1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O5S/c1-7(16(17,18)24(20,21)22)23-15(19)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h7-14H,2-6H2,1H3,(H,20,21,22)
InChIKeyQFIJTFPYQCIPGS-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.72
Rot. Bonds4

About 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (PubChem CID 89150609) has the molecular formula C16H22F2O5S and a molecular weight of 364.41 g/mol. Its IUPAC name is 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
PubChem CID89150609
Molecular FormulaC16H22F2O5S
Molecular Weight364.41 g/mol
Exact Mass364.12
IUPAC Name1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O5S/c1-7(16(17,18)24(20,21)22)23-15(19)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h7-14H,2-6H2,1H3,(H,20,21,22)
InChIKeyQFIJTFPYQCIPGS-UHFFFAOYSA-N
XLogP2.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'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-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (CID 89150609) is 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is QFIJTFPYQCIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O5S/c1-7(16(17,18)24(20,21)22)23-15(19)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h7-14H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 364.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 89150609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).