2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid

C19H21F3O7S — CID 177112027

IUPAC2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
SMILESCCC(C)(C#CC1CC1)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C19H21F3O7S/c1-3-18(2,9-8-13-4-5-13)28-16-12-14(6-7-15(16)29-19(20,21)22)17(23)27-10-11-30(24,25)26/h6-7,12-13H,3-5,10-11H2,1-2H3,(H,24,25,26)
InChIKeyPVEMTIMAMACVQQ-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.59
Rot. Bonds8

About 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid

2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid (PubChem CID 177112027) has the molecular formula C19H21F3O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
PubChem CID177112027
Molecular FormulaC19H21F3O7S
Molecular Weight450.43 g/mol
Exact Mass450.10
IUPAC Name2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
SMILESCCC(C)(C#CC1CC1)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C19H21F3O7S/c1-3-18(2,9-8-13-4-5-13)28-16-12-14(6-7-15(16)29-19(20,21)22)17(23)27-10-11-30(24,25)26/h6-7,12-13H,3-5,10-11H2,1-2H3,(H,24,25,26)
InChIKeyPVEMTIMAMACVQQ-UHFFFAOYSA-N
XLogP3.59
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.59
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-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111867
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
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-[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-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid
CID 177111167
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111100
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111498
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092
2-[3-(1-prop-1-en-2-ylcyclohexyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177112293

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid (CID 177112027) is 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid is CCC(C)(C#CC1CC1)Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
The InChIKey is PVEMTIMAMACVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O7S/c1-3-18(2,9-8-13-4-5-13)28-16-12-14(6-7-15(16)29-19(20,21)22)17(23)27-10-11-30(24,25)26/h6-7,12-13H,3-5,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid?
2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid has a molecular weight of 450.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyclopropyl-3-methylpent-1-yn-3-yl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177112027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).