4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid

C15H20O5S — CID 91678104

IUPAC4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(CSC)c1OC(=O)C(C)(C)C
InChIInChI=1S/C15H20O5S/c1-15(2,3)14(18)20-12-10(8-21-5)6-9(13(16)17)7-11(12)19-4/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyMIRZGRKJPCUABV-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.21
Rot. Bonds5

About 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid

4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid (PubChem CID 91678104) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
PubChem CID91678104
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(CSC)c1OC(=O)C(C)(C)C
InChIInChI=1S/C15H20O5S/c1-15(2,3)14(18)20-12-10(8-21-5)6-9(13(16)17)7-11(12)19-4/h6-7H,8H2,1-5H3,(H,16,17)
InChIKeyMIRZGRKJPCUABV-UHFFFAOYSA-N
XLogP3.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
CID 91678161
4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678101
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
CID 91678111
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
CID 91678157
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
CID 163051387
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate
CID 139260607
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
CID 91678127
[2,6-dimethoxy-4-[(E)-5-methylsulfanylpent-4-enyl]phenyl] 2,2-dimethylpropanoate
CID 10498210

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid (CID 91678104) is 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid is COc1cc(C(=O)O)cc(CSC)c1OC(=O)C(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
The InChIKey is MIRZGRKJPCUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-15(2,3)14(18)20-12-10(8-21-5)6-9(13(16)17)7-11(12)19-4/h6-7H,8H2,1-5H3,(H,16,17).
What are the key properties of 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid?
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 91678104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).