6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid

C17H27F2NO5S — CID 59602577

IUPAC6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H27F2NO5S/c18-17(19,26(22,23)24)4-2-1-3-5-25-15(21)20-16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2,(H,20,21)(H,22,23,24)
InChIKeyZXBNLTSLMMBORB-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.72
Rot. Bonds8

About 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid

6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid (PubChem CID 59602577) has the molecular formula C17H27F2NO5S and a molecular weight of 395.47 g/mol. Its IUPAC name is 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid
PubChem CID59602577
Molecular FormulaC17H27F2NO5S
Molecular Weight395.47 g/mol
Exact Mass395.16
IUPAC Name6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H27F2NO5S/c18-17(19,26(22,23)24)4-2-1-3-5-25-15(21)20-16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2,(H,20,21)(H,22,23,24)
InChIKeyZXBNLTSLMMBORB-UHFFFAOYSA-N
XLogP3.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid?
The IUPAC name of 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid (CID 59602577) is 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid.
What is the SMILES notation for 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid?
The canonical SMILES for 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid is O=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid?
The InChIKey is ZXBNLTSLMMBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO5S/c18-17(19,26(22,23)24)4-2-1-3-5-25-15(21)20-16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2,(H,20,21)(H,22,23,24).
What are the key properties of 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid?
6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid has a molecular weight of 395.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonic acid is sourced from PubChem (CID 59602577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).