(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate

C17H16F2O4S — CID 4858469

IUPAC(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2ccc(SC)cc2)ccc1OC(F)F
InChIInChI=1S/C17H16F2O4S/c1-21-15-9-12(5-8-14(15)23-17(18)19)16(20)22-10-11-3-6-13(24-2)7-4-11/h3-9,17H,10H2,1-2H3
InChIKeyUXBMWFFCRHDKIW-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.38
Rot. Bonds7

About (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate

(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 4858469) has the molecular formula C17H16F2O4S and a molecular weight of 354.37 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID4858469
Molecular FormulaC17H16F2O4S
Molecular Weight354.37 g/mol
Exact Mass354.07
IUPAC Name(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2ccc(SC)cc2)ccc1OC(F)F
InChIInChI=1S/C17H16F2O4S/c1-21-15-9-12(5-8-14(15)23-17(18)19)16(20)22-10-11-3-6-13(24-2)7-4-11/h3-9,17H,10H2,1-2H3
InChIKeyUXBMWFFCRHDKIW-UHFFFAOYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
methyl 5-[[4-(difluoromethoxy)-3-methoxybenzoyl]oxymethyl]furan-2-carboxylate
CID 2606973
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46818176
methyl 4-[[4-(difluoromethoxy)phenyl]methoxy]-3-methoxybenzoate
CID 60558779
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084
(4-chlorophenyl)methyl 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetate
CID 7580674
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 7151600
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213773
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 8621899
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate (CID 4858469) is (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCc2ccc(SC)cc2)ccc1OC(F)F.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is UXBMWFFCRHDKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4S/c1-21-15-9-12(5-8-14(15)23-17(18)19)16(20)22-10-11-3-6-13(24-2)7-4-11/h3-9,17H,10H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 354.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 4858469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).