4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid

C15H23F2NO5S — CID 59602647

IUPAC4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H23F2NO5S/c16-15(17,24(20,21)22)2-1-3-23-13(19)18-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9H2,(H,18,19)(H,20,21,22)
InChIKeyQBQXNYIWDFBEKX-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.94
Rot. Bonds6

About 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid

4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid (PubChem CID 59602647) has the molecular formula C15H23F2NO5S and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid
PubChem CID59602647
Molecular FormulaC15H23F2NO5S
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)OCCCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H23F2NO5S/c16-15(17,24(20,21)22)2-1-3-23-13(19)18-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9H2,(H,18,19)(H,20,21,22)
InChIKeyQBQXNYIWDFBEKX-UHFFFAOYSA-N
XLogP2.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.94
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
11-(1-adamantylcarbamoyloxy)-1,1-difluoroundecane-1-sulfonate
CID 59602613
2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070515
5-(2-bicyclo[2.2.1]heptanylcarbamoyloxy)-1,1-difluoropentane-1-sulfonic acid
CID 59602619
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
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-(1-adamantylcarbamoyloxy)ethyl-phenylazanium
CID 7060496
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid?
The IUPAC name of 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid (CID 59602647) is 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid is O=C(NC12CC3CC(CC(C3)C1)C2)OCCCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid?
The InChIKey is QBQXNYIWDFBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO5S/c16-15(17,24(20,21)22)2-1-3-23-13(19)18-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9H2,(H,18,19)(H,20,21,22).
What are the key properties of 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid?
4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid has a molecular weight of 367.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid is sourced from PubChem (CID 59602647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).