tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate

C19H19ClF2O3S — CID 142260371

IUPACtert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(c1cc(F)ccc1F)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClF2O3S/c1-19(2,3)25-18(23)11-17(15-10-13(21)6-9-16(15)22)26(24)14-7-4-12(20)5-8-14/h4-10,17H,11H2,1-3H3
InChIKeyVWJPRBOFRATQQT-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate

tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate (PubChem CID 142260371) has the molecular formula C19H19ClF2O3S and a molecular weight of 400.87 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate
PubChem CID142260371
Molecular FormulaC19H19ClF2O3S
Molecular Weight400.87 g/mol
Exact Mass400.07
IUPAC Nametert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(c1cc(F)ccc1F)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClF2O3S/c1-19(2,3)25-18(23)11-17(15-10-13(21)6-9-16(15)22)26(24)14-7-4-12(20)5-8-14/h4-10,17H,11H2,1-3H3
InChIKeyVWJPRBOFRATQQT-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 16037832
3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-phenyl)-2-methyl-propionic acid methyl ester
CID 44400842
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 44413791
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413805
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413753
Methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
CID 59016471
Methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
CID 15612088
Methyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetate
CID 20134777
3-[(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexen-1-yl]propanoic acid
CID 134940310
Ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetate
CID 16097622
2-(4-Chloro-3-fluorophenyl)sulfanyl-2-(4-fluorophenyl)acetic acid
CID 20304867
4-[4-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-cyclohexyl]-2-ethyl-2-methanesulfonyl-butyric Acid Ethyl Ester
CID 21048980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate (CID 142260371) is tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate is CC(C)(C)OC(=O)CC(c1cc(F)ccc1F)S(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate?
The InChIKey is VWJPRBOFRATQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2O3S/c1-19(2,3)25-18(23)11-17(15-10-13(21)6-9-16(15)22)26(24)14-7-4-12(20)5-8-14/h4-10,17H,11H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate?
tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate has a molecular weight of 400.87 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)sulfinyl-3-(2,5-difluorophenyl)propanoate is sourced from PubChem (CID 142260371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).