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

C21H20F3O7S- — CID 177111304

IUPAC2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(OC(F)(F)F)c(OC2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C21H21F3O7S/c22-21(23,24)31-17-9-8-15(19(25)29-12-13-32(26,27)28)14-18(17)30-20(10-4-5-11-20)16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2,(H,26,27,28)/p-1
InChIKeyOWVWOPATKACFEY-UHFFFAOYSA-M
MW473.45 g/mol
LogP4.14
Rot. Bonds8

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

2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111304) has the molecular formula C21H20F3O7S- and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111304
Molecular FormulaC21H20F3O7S-
Molecular Weight473.45 g/mol
Exact Mass473.09
IUPAC Name2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESO=C(OCCS(=O)(=O)[O-])c1ccc(OC(F)(F)F)c(OC2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C21H21F3O7S/c22-21(23,24)31-17-9-8-15(19(25)29-12-13-32(26,27)28)14-18(17)30-20(10-4-5-11-20)16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2,(H,26,27,28)/p-1
InChIKeyOWVWOPATKACFEY-UHFFFAOYSA-M
XLogP4.14
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.14
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-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111304) is 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is O=C(OCCS(=O)(=O)[O-])c1ccc(OC(F)(F)F)c(OC2(c3ccccc3)CCCC2)c1.
What is the InChIKey of 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is OWVWOPATKACFEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F3O7S/c22-21(23,24)31-17-9-8-15(19(25)29-12-13-32(26,27)28)14-18(17)30-20(10-4-5-11-20)16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2,(H,26,27,28)/p-1.
What are the key properties of 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 473.45 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).