methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate

C21H18F7NO4S — CID 134374340

IUPACmethyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F7NO4S/c1-33-17(30)29-11-10-18(12-29,34(32)16-8-6-15(22)7-9-16)13-2-4-14(5-3-13)19(31,20(23,24)25)21(26,27)28/h2-9,31H,10-12H2,1H3
InChIKeyCKLORXPYGZAYEE-UHFFFAOYSA-N
MW513.43 g/mol
LogP4.61
Rot. Bonds4

About methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate

methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 134374340) has the molecular formula C21H18F7NO4S and a molecular weight of 513.43 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID134374340
Molecular FormulaC21H18F7NO4S
Molecular Weight513.43 g/mol
Exact Mass513.08
IUPAC Namemethyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F7NO4S/c1-33-17(30)29-11-10-18(12-29,34(32)16-8-6-15(22)7-9-16)13-2-4-14(5-3-13)19(31,20(23,24)25)21(26,27)28/h2-9,31H,10-12H2,1H3
InChIKeyCKLORXPYGZAYEE-UHFFFAOYSA-N
XLogP4.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate (CID 134374340) is methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is CKLORXPYGZAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO4S/c1-33-17(30)29-11-10-18(12-29,34(32)16-8-6-15(22)7-9-16)13-2-4-14(5-3-13)19(31,20(23,24)25)21(26,27)28/h2-9,31H,10-12H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 513.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134374340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).