oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate

C19H23F3O6S — CID 22982274

IUPACoxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate
SMILESCCC(c1ccc(S(=O)(=O)OCC(F)(F)F)cc1)C1CC1(C)C(=O)OCC1CO1
InChIInChI=1S/C19H23F3O6S/c1-3-15(16-8-18(16,2)17(23)27-10-13-9-26-13)12-4-6-14(7-5-12)29(24,25)28-11-19(20,21)22/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyKAUAPSQWXRWBQQ-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.42
Rot. Bonds9

About oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate

oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate (PubChem CID 22982274) has the molecular formula C19H23F3O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate
PubChem CID22982274
Molecular FormulaC19H23F3O6S
Molecular Weight436.45 g/mol
Exact Mass436.12
IUPAC Nameoxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate
SMILESCCC(c1ccc(S(=O)(=O)OCC(F)(F)F)cc1)C1CC1(C)C(=O)OCC1CO1
InChIInChI=1S/C19H23F3O6S/c1-3-15(16-8-18(16,2)17(23)27-10-13-9-26-13)12-4-6-14(7-5-12)29(24,25)28-11-19(20,21)22/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyKAUAPSQWXRWBQQ-UHFFFAOYSA-N
XLogP3.42
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
4-[6-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-5-methyl-6-oxohexan-3-yl]benzenesulfonic acid
CID 59017669
Oxiran-2-ylmethyl 2,2-dimethyl-4-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]hexanoate
CID 59964567
Ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylate
CID 67047373
Ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate
CID 67084590
4-[[[4-(Trifluoromethyl)phenyl]sulfonyl]oxy]cyclohexaneacetic acid ethyl ester
CID 86762206
Ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate
CID 87411480
4-[5,5-Dimethyl-6-oxo-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzenesulfonic acid
CID 89374138
[4-[4-(4,4,4-Trifluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
CID 90876562
[4-[4-(3,3,4,4,4-Pentafluorobutyl)phenyl]phenyl]sulfonyl 2-tert-butyloxane-4-carboxylate
CID 91353542
Ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 139987823
Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 140308988

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate?
The IUPAC name of oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate (CID 22982274) is oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate is CCC(c1ccc(S(=O)(=O)OCC(F)(F)F)cc1)C1CC1(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate?
The InChIKey is KAUAPSQWXRWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O6S/c1-3-15(16-8-18(16,2)17(23)27-10-13-9-26-13)12-4-6-14(7-5-12)29(24,25)28-11-19(20,21)22/h4-7,13,15-16H,3,8-11H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate?
oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 1-methyl-2-[1-[4-(2,2,2-trifluoroethoxysulfonyl)phenyl]propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 22982274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).