5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid

C13H21F2NO5S — CID 59602619

IUPAC5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid
SMILESO=C(NC1CC2CCC1C2)OCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H21F2NO5S/c14-13(15,22(18,19)20)5-1-2-6-21-12(17)16-11-8-9-3-4-10(11)7-9/h9-11H,1-8H2,(H,16,17)(H,18,19,20)
InChIKeyNVNOTSRKCADQSE-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.55
Rot. Bonds7

About 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid

5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid (PubChem CID 59602619) has the molecular formula C13H21F2NO5S and a molecular weight of 341.38 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid
PubChem CID59602619
Molecular FormulaC13H21F2NO5S
Molecular Weight341.38 g/mol
Exact Mass341.11
IUPAC Name5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid
SMILESO=C(NC1CC2CCC1C2)OCCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H21F2NO5S/c14-13(15,22(18,19)20)5-1-2-6-21-12(17)16-11-8-9-3-4-10(11)7-9/h9-11H,1-8H2,(H,16,17)(H,18,19,20)
InChIKeyNVNOTSRKCADQSE-UHFFFAOYSA-N
XLogP2.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.55
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

10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid
CID 59602623
4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid
CID 59602647
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
2-(2-bicyclo[2.2.1]heptanylamino)-1-fluoro-2-oxoethanesulfonic acid
CID 89458060
11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate
CID 59602613
1,1-difluoro-5-methoxypentane-1-sulfonic acid
CID 58100652
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanamide
CID 98231847
1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide
CID 171722556
N-(2-bicyclo[2.2.1]heptanyl)-2-bromo-2-methylpropanamide
CID 114328764
bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58640848
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloroacetamide
CID 14619230

Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid (CID 59602619) is 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid is O=C(NC1CC2CCC1C2)OCCCCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid?
The InChIKey is NVNOTSRKCADQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO5S/c14-13(15,22(18,19)20)5-1-2-6-21-12(17)16-11-8-9-3-4-10(11)7-9/h9-11H,1-8H2,(H,16,17)(H,18,19,20).
What are the key properties of 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid?
5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid has a molecular weight of 341.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid is sourced from PubChem (CID 59602619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).