1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid

C15H24F2O4S — CID 90746561

IUPAC1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCCOCC1CC2CC1C1CCCC21
InChIInChI=1S/C15H24F2O4S/c16-15(17,22(18,19)20)5-2-6-21-9-11-7-10-8-14(11)13-4-1-3-12(10)13/h10-14H,1-9H2,(H,18,19,20)
InChIKeyPFABYFIEKPYFGG-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.34
Rot. Bonds7

About 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid

1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid (PubChem CID 90746561) has the molecular formula C15H24F2O4S and a molecular weight of 338.42 g/mol. Its IUPAC name is 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid
PubChem CID90746561
Molecular FormulaC15H24F2O4S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Name1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCCOCC1CC2CC1C1CCCC21
InChIInChI=1S/C15H24F2O4S/c16-15(17,22(18,19)20)5-2-6-21-9-11-7-10-8-14(11)13-4-1-3-12(10)13/h10-14H,1-9H2,(H,18,19,20)
InChIKeyPFABYFIEKPYFGG-UHFFFAOYSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid (CID 90746561) is 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid is O=S(=O)(O)C(F)(F)CCCOCC1CC2CC1C1CCCC21.
What is the InChIKey of 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid?
The InChIKey is PFABYFIEKPYFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O4S/c16-15(17,22(18,19)20)5-2-6-21-9-11-7-10-8-14(11)13-4-1-3-12(10)13/h10-14H,1-9H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid?
1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid has a molecular weight of 338.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-(8-tricyclo[5.2.1.02,6]decanylmethoxy)butane-1-sulfonic acid is sourced from PubChem (CID 90746561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).