S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate

C11H7F7O2S — CID 91716683

IUPACS-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESCOc1ccccc1SC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F7O2S/c1-20-6-4-2-3-5-7(6)21-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKeyOYKBSEOLKHTHED-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.15
Rot. Bonds4

About S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate

S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate (PubChem CID 91716683) has the molecular formula C11H7F7O2S and a molecular weight of 336.23 g/mol. Its IUPAC name is S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate.

Molecular Properties

Compound NameS-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
PubChem CID91716683
Molecular FormulaC11H7F7O2S
Molecular Weight336.23 g/mol
Exact Mass336.01
IUPAC NameS-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESCOc1ccccc1SC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F7O2S/c1-20-6-4-2-3-5-7(6)21-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKeyOYKBSEOLKHTHED-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl] 2,2,3,3,4,4,4-heptafluorobutanethioate
CID 91721170
S-(2-methoxyphenyl) 4-methylbenzenecarbothioate
CID 71424102
2,2,3,3,4,4,4-heptafluoro-1-(2-methoxynaphthalen-1-yl)butan-1-one
CID 146007268
S-[2-(trifluoromethoxy)phenyl] ethanethioate
CID 125471117
1,3-bis[(2-methoxyphenyl)sulfanyl]urea
CID 123582415
S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
CID 91715813
2-(2-methoxyphenyl)sulfanylpropanedioate
CID 19934779
2,2,3,3,3-pentafluoropropanoyl 2-methoxybenzoate
CID 91714935
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
1-methoxy-2-[(2-methoxyphenyl)tetrasulfanyl]benzene
CID 54020197
2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 5075604
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146010980

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The IUPAC name of S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate (CID 91716683) is S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate.
What is the SMILES notation for S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The canonical SMILES for S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate is COc1ccccc1SC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The InChIKey is OYKBSEOLKHTHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7O2S/c1-20-6-4-2-3-5-7(6)21-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3.
What are the key properties of S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate has a molecular weight of 336.23 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate is sourced from PubChem (CID 91716683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).