methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate

C14H20O5S — CID 21463697

IUPACmethyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
SMILESCCCCOc1cc(C)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C14H20O5S/c1-5-6-7-19-12-8-10(2)11(14(15)18-3)9-13(12)20(4,16)17/h8-9H,5-7H2,1-4H3
InChIKeyMGTXYJLFFZGGGN-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.36
Rot. Bonds6

About methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate

methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate (PubChem CID 21463697) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
PubChem CID21463697
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Namemethyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
SMILESCCCCOc1cc(C)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C14H20O5S/c1-5-6-7-19-12-8-10(2)11(14(15)18-3)9-13(12)20(4,16)17/h8-9H,5-7H2,1-4H3
InChIKeyMGTXYJLFFZGGGN-UHFFFAOYSA-N
XLogP2.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate
CID 89225954
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836

Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate (CID 21463697) is methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate is CCCCOc1cc(C)c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate?
The InChIKey is MGTXYJLFFZGGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-5-6-7-19-12-8-10(2)11(14(15)18-3)9-13(12)20(4,16)17/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate?
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate has a molecular weight of 300.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 21463697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).