[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate

C21H26O4S — CID 91678111

IUPAC[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
SMILESCOc1cc(CO)cc(CSC)c1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26O4S/c1-21(2,3)17-8-6-15(7-9-17)20(23)25-19-16(13-26-5)10-14(12-22)11-18(19)24-4/h6-11,22H,12-13H2,1-5H3
InChIKeyJZPGFQZTQIEVBJ-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.57
Rot. Bonds6

About [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate

[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate (PubChem CID 91678111) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
PubChem CID91678111
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
SMILESCOc1cc(CO)cc(CSC)c1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26O4S/c1-21(2,3)17-8-6-15(7-9-17)20(23)25-19-16(13-26-5)10-14(12-22)11-18(19)24-4/h6-11,22H,12-13H2,1-5H3
InChIKeyJZPGFQZTQIEVBJ-UHFFFAOYSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.57
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

[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
CID 91678157
3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
CID 91678161
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
CID 91678127
[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate
CID 91680036
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678104
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
4-tert-butyl-N-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095739
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624420
N-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 7914234
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate (CID 91678111) is [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate is COc1cc(CO)cc(CSC)c1OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate?
The InChIKey is JZPGFQZTQIEVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-21(2,3)17-8-6-15(7-9-17)20(23)25-19-16(13-26-5)10-14(12-22)11-18(19)24-4/h6-11,22H,12-13H2,1-5H3.
What are the key properties of [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate?
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate has a molecular weight of 374.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 91678111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).