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

C16H25F3O3S — CID 90380778

IUPAC6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)CCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25F3O3S/c17-14(16(18,19)23(20,21)22)3-1-2-4-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-14H,1-10H2,(H,20,21,22)
InChIKeyBMNDYSYUNUBPSO-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.58
Rot. Bonds7

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

6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid (PubChem CID 90380778) has the molecular formula C16H25F3O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid
PubChem CID90380778
Molecular FormulaC16H25F3O3S
Molecular Weight354.43 g/mol
Exact Mass354.15
IUPAC Name6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)CCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25F3O3S/c17-14(16(18,19)23(20,21)22)3-1-2-4-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-14H,1-10H2,(H,20,21,22)
InChIKeyBMNDYSYUNUBPSO-UHFFFAOYSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid?
The IUPAC name of 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid (CID 90380778) is 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid.
What is the SMILES notation for 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid?
The canonical SMILES for 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)CCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid?
The InChIKey is BMNDYSYUNUBPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O3S/c17-14(16(18,19)23(20,21)22)3-1-2-4-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-14H,1-10H2,(H,20,21,22).
What are the key properties of 6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid?
6-(1-adamantyl)-1,1,2-trifluorohexane-1-sulfonic acid has a molecular weight of 354.43 g/mol, XLogP of 4.58, 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-trifluorohexane-1-sulfonic acid is sourced from PubChem (CID 90380778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).