[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate

C17H18O4S — CID 89408252

IUPAC[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate
SMILESCOc1ccc(S(=O)c2ccc(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C17H18O4S/c1-11-9-14(5-7-16(11)20-4)22(19)15-6-8-17(12(2)10-15)21-13(3)18/h5-10H,1-4H3
InChIKeyBYXTVLAEGMQZKK-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.40
Rot. Bonds4

About [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate

[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate (PubChem CID 89408252) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate
PubChem CID89408252
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate
SMILESCOc1ccc(S(=O)c2ccc(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C17H18O4S/c1-11-9-14(5-7-16(11)20-4)22(19)15-6-8-17(12(2)10-15)21-13(3)18/h5-10H,1-4H3
InChIKeyBYXTVLAEGMQZKK-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-methylbenzenesulfinate
CID 23442728
[4-[4-[3-[4-(4-methoxy-3-methylphenyl)phenoxy]phenoxy]phenyl]-2-methylphenyl] acetate
CID 126759741
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
(3-acetyloxy-4-methoxyphenyl)boronic acid
CID 119084154
(4-hydroxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 70142361
1-(4-methoxy-3-methylphenyl)sulfinylazetidine
CID 167033016
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate?
The IUPAC name of [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate (CID 89408252) is [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate.
What is the SMILES notation for [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate?
The canonical SMILES for [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate is COc1ccc(S(=O)c2ccc(OC(C)=O)c(C)c2)cc1C.
What is the InChIKey of [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate?
The InChIKey is BYXTVLAEGMQZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-11-9-14(5-7-16(11)20-4)22(19)15-6-8-17(12(2)10-15)21-13(3)18/h5-10H,1-4H3.
What are the key properties of [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate?
[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate has a molecular weight of 318.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate is sourced from PubChem (CID 89408252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).