2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C16H20F3O8S- — CID 177111498

IUPAC2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCOC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H21F3O8S/c1-15(2,3)14(24-4)26-12-9-10(5-6-11(12)27-16(17,18)19)13(20)25-7-8-28(21,22)23/h5-6,9,14H,7-8H2,1-4H3,(H,21,22,23)/p-1
InChIKeyJOSJMNUZJNYSLD-UHFFFAOYSA-M
MW429.39 g/mol
LogP2.68
Rot. Bonds8

About 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111498) has the molecular formula C16H20F3O8S- and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111498
Molecular FormulaC16H20F3O8S-
Molecular Weight429.39 g/mol
Exact Mass429.08
IUPAC Name2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCOC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H21F3O8S/c1-15(2,3)14(24-4)26-12-9-10(5-6-11(12)27-16(17,18)19)13(20)25-7-8-28(21,22)23/h5-6,9,14H,7-8H2,1-4H3,(H,21,22,23)/p-1
InChIKeyJOSJMNUZJNYSLD-UHFFFAOYSA-M
XLogP2.68
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111100
2-[3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111092
2-[3-[2-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111071
2-[3-(3-methylhex-4-yn-3-yloxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonic acid
CID 177111867
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
2-[3-(1-cyclopentyloxy-2-methylpropoxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177112300
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
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111498) is 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is COC(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F)C(C)(C)C.
What is the InChIKey of 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is JOSJMNUZJNYSLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21F3O8S/c1-15(2,3)14(24-4)26-12-9-10(5-6-11(12)27-16(17,18)19)13(20)25-7-8-28(21,22)23/h5-6,9,14H,7-8H2,1-4H3,(H,21,22,23)/p-1.
What are the key properties of 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 429.39 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxy-2,2-dimethylpropoxy)-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).