[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C16H13ClF3NO4S — CID 54473088

IUPAC[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1OCC(F)(F)F
InChIInChI=1S/C16H13ClF3NO4S/c1-26(23)15-11(17)5-4-9(14(15)24-7-16(18,19)20)12(22)10-6-21-25-13(10)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyXJQXNOTYYSWMRL-UHFFFAOYSA-N
MW407.80 g/mol
LogP4.11
Rot. Bonds6

About [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54473088) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54473088
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC Name[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1OCC(F)(F)F
InChIInChI=1S/C16H13ClF3NO4S/c1-26(23)15-11(17)5-4-9(14(15)24-7-16(18,19)20)12(22)10-6-21-25-13(10)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyXJQXNOTYYSWMRL-UHFFFAOYSA-N
XLogP4.11
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone with MolForge

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Related Compounds

(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67779013
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174312689
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
CID 54406836
[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950291
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
(5-cyclopropyl-1,2-oxazol-4-yl)-[3-(2-methoxyethoxy)-2-methylsulfinylphenyl]methanone
CID 54490897
[2-chloro-4-(difluoromethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54224083
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
CID 174323356
[2-[(2-chloro-6-methylsulfinylphenyl)methyl]phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67718243
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54473088) is [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1OCC(F)(F)F.
What is the InChIKey of [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is XJQXNOTYYSWMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c1-26(23)15-11(17)5-4-9(14(15)24-7-16(18,19)20)12(22)10-6-21-25-13(10)8-2-3-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 407.80 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54473088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).