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

C18H18F3O7S- — CID 177111139

IUPAC2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC#CC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C18H19F3O7S/c1-2-7-17(8-3-4-9-17)27-15-12-13(5-6-14(15)28-18(19,20)21)16(22)26-10-11-29(23,24)25/h5-6,12H,3-4,8-11H2,1H3,(H,23,24,25)/p-1
InChIKeyYHMIQFVHOKRUCN-UHFFFAOYSA-M
MW435.40 g/mol
LogP3.00
Rot. Bonds7

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

2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (PubChem CID 177111139) has the molecular formula C18H18F3O7S- and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
PubChem CID177111139
Molecular FormulaC18H18F3O7S-
Molecular Weight435.40 g/mol
Exact Mass435.07
IUPAC Name2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
SMILESCC#CC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1
InChIInChI=1S/C18H19F3O7S/c1-2-7-17(8-3-4-9-17)27-15-12-13(5-6-14(15)28-18(19,20)21)16(22)26-10-11-29(23,24)25/h5-6,12H,3-4,8-11H2,1H3,(H,23,24,25)/p-1
InChIKeyYHMIQFVHOKRUCN-UHFFFAOYSA-M
XLogP3.00
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate (CID 177111139) is 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is CC#CC1(Oc2cc(C(=O)OCCS(=O)(=O)[O-])ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
The InChIKey is YHMIQFVHOKRUCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19F3O7S/c1-2-7-17(8-3-4-9-17)27-15-12-13(5-6-14(15)28-18(19,20)21)16(22)26-10-11-29(23,24)25/h5-6,12H,3-4,8-11H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate?
2-[3-(1-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate has a molecular weight of 435.40 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-prop-1-ynylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).