2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

C16H18F3O7S- — CID 177111103

IUPAC2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C16H19F3O7S/c1-15(6-2-3-7-15)25-13-10-11(4-5-12(13)26-16(17,18)19)14(20)24-8-9-27(21,22)23/h4-5,10H,2-3,6-9H2,1H3,(H,21,22,23)/p-1
InChIKeyDMMXLMZBBYDKIG-UHFFFAOYSA-M
MW411.37 g/mol
LogP3.00
Rot. Bonds7

About 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate

2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111103) has the molecular formula C16H18F3O7S- and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111103
Molecular FormulaC16H18F3O7S-
Molecular Weight411.37 g/mol
Exact Mass411.07
IUPAC Name2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C16H19F3O7S/c1-15(6-2-3-7-15)25-13-10-11(4-5-12(13)26-16(17,18)19)14(20)24-8-9-27(21,22)23/h4-5,10H,2-3,6-9H2,1H3,(H,21,22,23)/p-1
InChIKeyDMMXLMZBBYDKIG-UHFFFAOYSA-M
XLogP3.00
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111103) is 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is DMMXLMZBBYDKIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19F3O7S/c1-15(6-2-3-7-15)25-13-10-11(4-5-12(13)26-16(17,18)19)14(20)24-8-9-27(21,22)23/h4-5,10H,2-3,6-9H2,1H3,(H,21,22,23)/p-1.
What are the key properties of 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 411.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).