6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid

C16H24F4O3S — CID 90329058

IUPAC6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24F4O3S/c17-15(18,16(19,20)24(21,22)23)4-2-1-3-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,1-10H2,(H,21,22,23)
InChIKeyDQVPJNMEKITGQS-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.88
Rot. Bonds7

About 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid

6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid (PubChem CID 90329058) has the molecular formula C16H24F4O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
PubChem CID90329058
Molecular FormulaC16H24F4O3S
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24F4O3S/c17-15(18,16(19,20)24(21,22)23)4-2-1-3-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,1-10H2,(H,21,22,23)
InChIKeyDQVPJNMEKITGQS-UHFFFAOYSA-N
XLogP4.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The IUPAC name of 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid (CID 90329058) is 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid.
What is the SMILES notation for 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The canonical SMILES for 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)CCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
The InChIKey is DQVPJNMEKITGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F4O3S/c17-15(18,16(19,20)24(21,22)23)4-2-1-3-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,1-10H2,(H,21,22,23).
What are the key properties of 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid?
6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid has a molecular weight of 372.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid is sourced from PubChem (CID 90329058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).