3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid

C19H27F3O7S — CID 139427061

IUPAC3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(O)OC1(C)C2CC3CC(C2)CC1(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C3
InChIInChI=1S/C19H27F3O7S/c1-10(2)15(23)29-17(3)13-5-11-4-12(6-13)8-18(17,7-11)16(24)28-14(19(20,21)22)9-30(25,26)27/h11-15,23H,1,4-9H2,2-3H3,(H,25,26,27)
InChIKeyGQNAJPYHUZCRKN-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.84
Rot. Bonds7

About 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 139427061) has the molecular formula C19H27F3O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
PubChem CID139427061
Molecular FormulaC19H27F3O7S
Molecular Weight456.48 g/mol
Exact Mass456.14
IUPAC Name3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
SMILESC=C(C)C(O)OC1(C)C2CC3CC(C2)CC1(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C3
InChIInChI=1S/C19H27F3O7S/c1-10(2)15(23)29-17(3)13-5-11-4-12(6-13)8-18(17,7-11)16(24)28-14(19(20,21)22)9-30(25,26)27/h11-15,23H,1,4-9H2,2-3H3,(H,25,26,27)
InChIKeyGQNAJPYHUZCRKN-UHFFFAOYSA-N
XLogP2.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
2-[2-methyl-2-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 129061928
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 123238055
3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 159248268
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
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
3,3,3-trifluoro-2-[2-[3-[2-[2-oxo-2-(1,1,1-trifluoro-3-sulfopropan-2-yl)oxyethyl]-1-bicyclo[2.2.1]heptanyl]cyclohexyl]acetyl]oxypropane-1-sulfonic acid
CID 146263274
3,3,3-trifluoro-2-[3-[2-(hydroxymethyl)-4,6-diiodophenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 155243956
3,3,3-trifluoro-2-[(E)-4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 134379851
3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 134383366
2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061814

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid (CID 139427061) is 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid is C=C(C)C(O)OC1(C)C2CC3CC(C2)CC1(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)C3.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is GQNAJPYHUZCRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O7S/c1-10(2)15(23)29-17(3)13-5-11-4-12(6-13)8-18(17,7-11)16(24)28-14(19(20,21)22)9-30(25,26)27/h11-15,23H,1,4-9H2,2-3H3,(H,25,26,27).
What are the key properties of 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 456.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[2-(1-hydroxy-2-methylprop-2-enoxy)-2-methyladamantane-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 139427061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).