8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid

C19H31F2NO5S — CID 59602600

IUPAC8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid
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)
InChIKeyKQQQGKJMMQZJBL-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.50
Rot. Bonds10

About 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid

8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid (PubChem CID 59602600) has the molecular formula C19H31F2NO5S and a molecular weight of 423.52 g/mol. Its IUPAC name is 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid
PubChem CID59602600
Molecular FormulaC19H31F2NO5S
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid
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)
InChIKeyKQQQGKJMMQZJBL-UHFFFAOYSA-N
XLogP4.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.50
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 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid?
The IUPAC name of 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid (CID 59602600) is 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid.
What is the SMILES notation for 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid?
The canonical SMILES for 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is KQQQGKJMMQZJBL-UHFFFAOYSA-N. 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).
What are the key properties of 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid?
8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid has a molecular weight of 423.52 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantylcarbamoyloxy)-1,1-difluorooctane-1-sulfonic acid is sourced from PubChem (CID 59602600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).