10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid

C21H35F2NO5S — CID 59602623

IUPAC10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H35F2NO5S/c22-21(23,30(26,27)28)8-6-4-2-1-3-5-7-9-29-19(25)24-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,1-15H2,(H,24,25)(H,26,27,28)
InChIKeyGFVWXQPLHMUKAF-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.28
Rot. Bonds12

About 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid

10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid (PubChem CID 59602623) has the molecular formula C21H35F2NO5S and a molecular weight of 451.58 g/mol. Its IUPAC name is 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid.

Molecular Properties

Compound Name10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid
PubChem CID59602623
Molecular FormulaC21H35F2NO5S
Molecular Weight451.58 g/mol
Exact Mass451.22
IUPAC Name10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H35F2NO5S/c22-21(23,30(26,27)28)8-6-4-2-1-3-5-7-9-29-19(25)24-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,1-15H2,(H,24,25)(H,26,27,28)
InChIKeyGFVWXQPLHMUKAF-UHFFFAOYSA-N
XLogP5.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.28
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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Related Compounds

4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid
CID 59602647
11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate
CID 59602613
5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid
CID 59602619
2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070515
2-(1-adamantylcarbamoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134383328
2-(2-chloroethoxy)ethyl N-(1-adamantyl)carbamate
CID 103970598
N-(1-adamantyl)-2,2-difluoro-2-sulfamoylacetamide
CID 129295001
1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 147085412
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
1,1-difluoro-5-methoxypentane-1-sulfonic acid
CID 58100652
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971

Frequently Asked Questions

What is the IUPAC name of 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid?
The IUPAC name of 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid (CID 59602623) is 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid.
What is the SMILES notation for 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid?
The canonical SMILES for 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid is O=C(NC12CC3CC(CC(C3)C1)C2)OCCCCCCCCCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid?
The InChIKey is GFVWXQPLHMUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F2NO5S/c22-21(23,30(26,27)28)8-6-4-2-1-3-5-7-9-29-19(25)24-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,1-15H2,(H,24,25)(H,26,27,28).
What are the key properties of 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid?
10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid has a molecular weight of 451.58 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid is sourced from PubChem (CID 59602623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).