6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate

C17H26F2NO5S- — CID 59602576

IUPAC6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate
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)/p-1
InChIKeyZXBNLTSLMMBORB-UHFFFAOYSA-M
MW394.46 g/mol
LogP3.38
Rot. Bonds8

About 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate

6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate (PubChem CID 59602576) has the molecular formula C17H26F2NO5S- and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate.

Molecular Properties

Compound Name6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate
PubChem CID59602576
Molecular FormulaC17H26F2NO5S-
Molecular Weight394.46 g/mol
Exact Mass394.15
IUPAC Name6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate
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)/p-1
InChIKeyZXBNLTSLMMBORB-UHFFFAOYSA-M
XLogP3.38
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate?
The IUPAC name of 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate (CID 59602576) is 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate.
What is the SMILES notation for 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate?
The canonical SMILES for 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate 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-sulfonate?
The InChIKey is ZXBNLTSLMMBORB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate?
6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate has a molecular weight of 394.46 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantylcarbamoyloxy)-1,1-difluorohexane-1-sulfonate is sourced from PubChem (CID 59602576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).