trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H18ClF7O4S — CID 54263503

IUPACtrans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCS(=O)(=O)Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C19H18ClF7O4S/c1-4-32(29,30)7-9-15(23)13(21)8(14(22)16(9)24)6-31-17(28)12-10(18(12,2)3)5-11(20)19(25,26)27/h5,10,12H,4,6-7H2,1-3H3/t10-,12-/m0/s1
InChIKeyRFDDJSXWLJJODY-JQWIXIFHSA-N
MW510.86 g/mol
LogP5.18
Rot. Bonds7

About trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54263503) has the molecular formula C19H18ClF7O4S and a molecular weight of 510.86 g/mol. Its IUPAC name is trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54263503
Molecular FormulaC19H18ClF7O4S
Molecular Weight510.86 g/mol
Exact Mass510.05
IUPAC Nametrans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCS(=O)(=O)Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
InChIInChI=1S/C19H18ClF7O4S/c1-4-32(29,30)7-9-15(23)13(21)8(14(22)16(9)24)6-31-17(28)12-10(18(12,2)3)5-11(20)19(25,26)27/h5,10,12H,4,6-7H2,1-3H3/t10-,12-/m0/s1
InChIKeyRFDDJSXWLJJODY-JQWIXIFHSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54263503) is trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCS(=O)(=O)Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F.
What is the InChIKey of trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RFDDJSXWLJJODY-JQWIXIFHSA-N. The full InChI is InChI=1S/C19H18ClF7O4S/c1-4-32(29,30)7-9-15(23)13(21)8(14(22)16(9)24)6-31-17(28)12-10(18(12,2)3)5-11(20)19(25,26)27/h5,10,12H,4,6-7H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 510.86 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54263503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).