2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C19H24F3O9S- — CID 177111211

IUPAC2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)C(OCC1CCCO1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C19H25F3O9S/c1-12(2)18(29-11-14-4-3-7-27-14)30-16-10-13(5-6-15(16)31-19(20,21)22)17(23)28-8-9-32(24,25)26/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3,(H,24,25,26)/p-1
InChIKeyQQGSLIPJIDRZFG-UHFFFAOYSA-M
MW485.45 g/mol
LogP2.84
Rot. Bonds11

About 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111211) has the molecular formula C19H24F3O9S- and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111211
Molecular FormulaC19H24F3O9S-
Molecular Weight485.45 g/mol
Exact Mass485.11
IUPAC Name2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC(C)C(OCC1CCCO1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C19H25F3O9S/c1-12(2)18(29-11-14-4-3-7-27-14)30-16-10-13(5-6-15(16)31-19(20,21)22)17(23)28-8-9-32(24,25)26/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3,(H,24,25,26)/p-1
InChIKeyQQGSLIPJIDRZFG-UHFFFAOYSA-M
XLogP2.84
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111211) is 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC(C)C(OCC1CCCO1)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is QQGSLIPJIDRZFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25F3O9S/c1-12(2)18(29-11-14-4-3-7-27-14)30-16-10-13(5-6-15(16)31-19(20,21)22)17(23)28-8-9-32(24,25)26/h5-6,10,12,14,18H,3-4,7-9,11H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 485.45 g/mol, XLogP of 2.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methyl-1-(oxolan-2-ylmethoxy)propoxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).