3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid

C17H18O4S — CID 91678087

IUPAC3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CSC)c1OCc1ccccc1
InChIInChI=1S/C17H18O4S/c1-20-15-9-13(17(18)19)8-14(11-22-2)16(15)21-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyOEJAUVHLOZGOKX-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.84
Rot. Bonds7

About 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid

3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid (PubChem CID 91678087) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
PubChem CID91678087
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CSC)c1OCc1ccccc1
InChIInChI=1S/C17H18O4S/c1-20-15-9-13(17(18)19)8-14(11-22-2)16(15)21-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyOEJAUVHLOZGOKX-UHFFFAOYSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678101
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678104
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid (CID 91678087) is 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid is COc1cc(C(=O)O)cc(CSC)c1OCc1ccccc1.
What is the InChIKey of 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid?
The InChIKey is OEJAUVHLOZGOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-20-15-9-13(17(18)19)8-14(11-22-2)16(15)21-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid?
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid has a molecular weight of 318.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 91678087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).