(4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate

C18H18F2O5S — CID 20657914

IUPAC(4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(C(F)(F)C(=O)Oc2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C18H18F2O5S/c1-22-14-9-11(10-15(23-2)16(14)24-3)18(19,20)17(21)25-12-5-7-13(26-4)8-6-12/h5-10H,1-4H3
InChIKeyGENWKKHCPXIYKW-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.13
Rot. Bonds7

About (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate

(4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 20657914) has the molecular formula C18H18F2O5S and a molecular weight of 384.40 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID20657914
Molecular FormulaC18H18F2O5S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Name(4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(C(F)(F)C(=O)Oc2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C18H18F2O5S/c1-22-14-9-11(10-15(23-2)16(14)24-3)18(19,20)17(21)25-12-5-7-13(26-4)8-6-12/h5-10H,1-4H3
InChIKeyGENWKKHCPXIYKW-UHFFFAOYSA-N
XLogP4.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 6296346
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate
CID 58543699
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694184
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate (CID 20657914) is (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(C(F)(F)C(=O)Oc2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is GENWKKHCPXIYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O5S/c1-22-14-9-11(10-15(23-2)16(14)24-3)18(19,20)17(21)25-12-5-7-13(26-4)8-6-12/h5-10H,1-4H3.
What are the key properties of (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate?
(4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 384.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) 2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 20657914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).