methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate

C12H16O4S2 — CID 62403473

IUPACmethyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S2/c1-16-12(13)4-3-9-17-10-5-7-11(8-6-10)18(2,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyVIZGOKKXHADMJO-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.14
Rot. Bonds6

About methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate

methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate (PubChem CID 62403473) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
PubChem CID62403473
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Namemethyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S2/c1-16-12(13)4-3-9-17-10-5-7-11(8-6-10)18(2,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyVIZGOKKXHADMJO-UHFFFAOYSA-N
XLogP2.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.14
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-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 23503081
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate (CID 62403473) is methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate is COC(=O)CCCSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The InChIKey is VIZGOKKXHADMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-16-12(13)4-3-9-17-10-5-7-11(8-6-10)18(2,14)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate?
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate has a molecular weight of 288.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate is sourced from PubChem (CID 62403473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).