1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one

C11H13F5O2S — CID 58136949

IUPAC1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one
SMILESCCOc1cc(C(=O)CC)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H13F5O2S/c1-3-11(17)8-5-9(18-4-2)7-10(6-8)19(12,13,14,15)16/h5-7H,3-4H2,1-2H3
InChIKeyORHVYVCXHPLTIL-UHFFFAOYSA-N
MW304.28 g/mol
LogP5.34
Rot. Bonds5

About 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one

1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one (PubChem CID 58136949) has the molecular formula C11H13F5O2S and a molecular weight of 304.28 g/mol. Its IUPAC name is 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one
PubChem CID58136949
Molecular FormulaC11H13F5O2S
Molecular Weight304.28 g/mol
Exact Mass304.06
IUPAC Name1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one
SMILESCCOc1cc(C(=O)CC)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H13F5O2S/c1-3-11(17)8-5-9(18-4-2)7-10(6-8)19(12,13,14,15)16/h5-7H,3-4H2,1-2H3
InChIKeyORHVYVCXHPLTIL-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 118813186
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide
CID 89283954
1-(3-fluoro-5-propoxyphenyl)propan-1-one
CID 91655290
1-(3-tert-butyl-5-methoxyphenyl)propan-1-one
CID 147927308
3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
CID 134624807
methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate
CID 154024614
2-[3-(2-aminoethoxy)-5-propanoylphenoxy]ethylazanium
CID 163457922
3-ethoxy-5-pentan-3-yloxybenzoic acid
CID 21062026
3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
CID 134625671
1-[3-(4-ethoxyphenyl)phenyl]propan-1-one
CID 54912382
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one (CID 58136949) is 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one is CCOc1cc(C(=O)CC)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one?
The InChIKey is ORHVYVCXHPLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O2S/c1-3-11(17)8-5-9(18-4-2)7-10(6-8)19(12,13,14,15)16/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one?
1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one has a molecular weight of 304.28 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 58136949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).