4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

C17H23F3O7S — CID 122692800

IUPAC4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OCCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H23F3O7S/c18-13(17(19,20)28(23,24)25)1-2-26-14(21)9-27-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2,(H,23,24,25)
InChIKeyRYGVRXXOZBKKLC-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.50
Rot. Bonds8

About 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 122692800) has the molecular formula C17H23F3O7S and a molecular weight of 428.43 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID122692800
Molecular FormulaC17H23F3O7S
Molecular Weight428.43 g/mol
Exact Mass428.11
IUPAC Name4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OCCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H23F3O7S/c18-13(17(19,20)28(23,24)25)1-2-26-14(21)9-27-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2,(H,23,24,25)
InChIKeyRYGVRXXOZBKKLC-UHFFFAOYSA-N
XLogP2.50
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
CID 123652796
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
CID 88856240
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118861919
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
3-fluoropentyl adamantane-1-carboxylate
CID 131973007
1,1,2-trifluoro-4-(5-iodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 172505031
4-[3-(3-ethyl-3-hydroxypentyl)bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895928
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
[2-(2-methylsulfanylethoxy)-2-oxoethyl] adamantane-1-carboxylate
CID 170100618
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236

Frequently Asked Questions

What is the IUPAC name of 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 122692800) is 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OCCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is RYGVRXXOZBKKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O7S/c18-13(17(19,20)28(23,24)25)1-2-26-14(21)9-27-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2,(H,23,24,25).
What are the key properties of 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 428.43 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 122692800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).