8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate

C19H30F2NO5S- — CID 59602599

IUPAC8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H31F2NO5S/c20-19(21,28(24,25)26)6-4-2-1-3-5-7-27-17(23)22-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,1-13H2,(H,22,23)(H,24,25,26)/p-1
InChIKeyKQQQGKJMMQZJBL-UHFFFAOYSA-M
MW422.51 g/mol
LogP4.16
Rot. Bonds10

About 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate

8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate (PubChem CID 59602599) has the molecular formula C19H30F2NO5S- and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate.

Molecular Properties

Compound Name8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate
PubChem CID59602599
Molecular FormulaC19H30F2NO5S-
Molecular Weight422.51 g/mol
Exact Mass422.18
IUPAC Name8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H31F2NO5S/c20-19(21,28(24,25)26)6-4-2-1-3-5-7-27-17(23)22-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,1-13H2,(H,22,23)(H,24,25,26)/p-1
InChIKeyKQQQGKJMMQZJBL-UHFFFAOYSA-M
XLogP4.16
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate?
The IUPAC name of 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate (CID 59602599) is 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate.
What is the SMILES notation for 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate?
The canonical SMILES for 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate is O=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate?
The InChIKey is KQQQGKJMMQZJBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H31F2NO5S/c20-19(21,28(24,25)26)6-4-2-1-3-5-7-27-17(23)22-18-11-14-8-15(12-18)10-16(9-14)13-18/h14-16H,1-13H2,(H,22,23)(H,24,25,26)/p-1.
What are the key properties of 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate?
8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate has a molecular weight of 422.51 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonate is sourced from PubChem (CID 59602599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).