methyl 4-(butylsulfinylmethyl)benzoate

C13H18O3S — CID 61301990

IUPACmethyl 4-(butylsulfinylmethyl)benzoate
SMILESCCCCS(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O3S/c1-3-4-9-17(15)10-11-5-7-12(8-6-11)13(14)16-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyQIOQEANRVRMLSB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.52
Rot. Bonds6

About methyl 4-(butylsulfinylmethyl)benzoate

methyl 4-(butylsulfinylmethyl)benzoate (PubChem CID 61301990) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 4-(butylsulfinylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(butylsulfinylmethyl)benzoate
PubChem CID61301990
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl 4-(butylsulfinylmethyl)benzoate
SMILESCCCCS(=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O3S/c1-3-4-9-17(15)10-11-5-7-12(8-6-11)13(14)16-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyQIOQEANRVRMLSB-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl benzoate;pentane
CID 142510193
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
methyl 4-[[butyl(formyl)amino]methyl]benzoate
CID 146670056
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylsulfinylmethyl)benzoate?
The IUPAC name of methyl 4-(butylsulfinylmethyl)benzoate (CID 61301990) is methyl 4-(butylsulfinylmethyl)benzoate.
What is the SMILES notation for methyl 4-(butylsulfinylmethyl)benzoate?
The canonical SMILES for methyl 4-(butylsulfinylmethyl)benzoate is CCCCS(=O)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(butylsulfinylmethyl)benzoate?
The InChIKey is QIOQEANRVRMLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-4-9-17(15)10-11-5-7-12(8-6-11)13(14)16-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-(butylsulfinylmethyl)benzoate?
methyl 4-(butylsulfinylmethyl)benzoate has a molecular weight of 254.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylsulfinylmethyl)benzoate is sourced from PubChem (CID 61301990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).