3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid

C15H19F5O5S — CID 118861847

IUPAC3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19F5O5S/c16-14(17,7-26(22,23)24)11(15(18,19)20)25-12(21)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,22,23,24)
InChIKeyWTFVITRCJLOSTO-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.20
Rot. Bonds5

About 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid

3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid (PubChem CID 118861847) has the molecular formula C15H19F5O5S and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
PubChem CID118861847
Molecular FormulaC15H19F5O5S
Molecular Weight406.37 g/mol
Exact Mass406.09
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19F5O5S/c16-14(17,7-26(22,23)24)11(15(18,19)20)25-12(21)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,22,23,24)
InChIKeyWTFVITRCJLOSTO-UHFFFAOYSA-N
XLogP3.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.20
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

2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 89285717
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
CID 159002475
1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 129070122
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
CID 162575421
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 123238055
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
CID 89449458

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid (CID 118861847) is 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)CS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
The InChIKey is WTFVITRCJLOSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O5S/c16-14(17,7-26(22,23)24)11(15(18,19)20)25-12(21)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7H2,(H,22,23,24).
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid has a molecular weight of 406.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid is sourced from PubChem (CID 118861847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).