2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid

C17H19F3O7S — CID 177111867

IUPAC2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
SMILESCC#CC(C)(CC)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C17H19F3O7S/c1-4-8-16(3,5-2)26-14-11-12(6-7-13(14)27-17(18,19)20)15(21)25-9-10-28(22,23)24/h6-7,11H,5,9-10H2,1-3H3,(H,22,23,24)
InChIKeyZUHRUQNYPHDFLA-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.20
Rot. Bonds8

About 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid

2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid (PubChem CID 177111867) has the molecular formula C17H19F3O7S and a molecular weight of 424.39 g/mol. Its IUPAC name is 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
PubChem CID177111867
Molecular FormulaC17H19F3O7S
Molecular Weight424.39 g/mol
Exact Mass424.08
IUPAC Name2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
SMILESCC#CC(C)(CC)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C17H19F3O7S/c1-4-8-16(3,5-2)26-14-11-12(6-7-13(14)27-17(18,19)20)15(21)25-9-10-28(22,23)24/h6-7,11H,5,9-10H2,1-3H3,(H,22,23,24)
InChIKeyZUHRUQNYPHDFLA-UHFFFAOYSA-N
XLogP3.20
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177112027
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111101
2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyacetyl]oxyethanesulfonic acid
CID 177112194
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111498
2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111071
2-[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111890
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293
CID 157139056
CID 157139056
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid (CID 177111867) is 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid is CC#CC(C)(CC)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The InChIKey is ZUHRUQNYPHDFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O7S/c1-4-8-16(3,5-2)26-14-11-12(6-7-13(14)27-17(18,19)20)15(21)25-9-10-28(22,23)24/h6-7,11H,5,9-10H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid has a molecular weight of 424.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).