4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid

C15H23FO5S — CID 88856240

IUPAC4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23FO5S/c16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-13H,1-9H2,(H,18,19,20)
InChIKeyUTRBCKYVOOIAMA-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.36
Rot. Bonds6

About 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid

4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid (PubChem CID 88856240) has the molecular formula C15H23FO5S and a molecular weight of 334.41 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
PubChem CID88856240
Molecular FormulaC15H23FO5S
Molecular Weight334.41 g/mol
Exact Mass334.13
IUPAC Name4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23FO5S/c16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-13H,1-9H2,(H,18,19,20)
InChIKeyUTRBCKYVOOIAMA-UHFFFAOYSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoropentyl adamantane-1-carboxylate
CID 131973007
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118861919
tridecyl adamantane-1-carboxylate
CID 585445
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
2-fluoro-4-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]butane-1-sulfonic acid
CID 166885295
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 58691917
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid?
The IUPAC name of 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid (CID 88856240) is 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid is O=C(OCCC(F)CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid?
The InChIKey is UTRBCKYVOOIAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO5S/c16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-13H,1-9H2,(H,18,19,20).
What are the key properties of 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid?
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid has a molecular weight of 334.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid is sourced from PubChem (CID 88856240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).