methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate

C14H20O6S2 — CID 74762740

IUPACmethyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
SMILESCOC(=O)CCCCCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O6S2/c1-20-14(15)6-4-3-5-11-22(18,19)13-9-7-12(8-10-13)21(2,16)17/h7-10H,3-6,11H2,1-2H3
InChIKeyGGJJDBPQTUXJFY-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.60
Rot. Bonds8

About methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate

methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate (PubChem CID 74762740) has the molecular formula C14H20O6S2 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate.

Molecular Properties

Compound Namemethyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
PubChem CID74762740
Molecular FormulaC14H20O6S2
Molecular Weight348.44 g/mol
Exact Mass348.07
IUPAC Namemethyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
SMILESCOC(=O)CCCCCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20O6S2/c1-20-14(15)6-4-3-5-11-22(18,19)13-9-7-12(8-10-13)21(2,16)17/h7-10H,3-6,11H2,1-2H3
InChIKeyGGJJDBPQTUXJFY-UHFFFAOYSA-N
XLogP1.60
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 23503081
6-(4-methylsulfonylphenyl)sulfonylhexan-3-one
CID 106808579
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
5-methoxy-5-oxopentane-1-sulfonate
CID 161357442
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate?
The IUPAC name of methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate (CID 74762740) is methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate.
What is the SMILES notation for methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate?
The canonical SMILES for methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate is COC(=O)CCCCCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate?
The InChIKey is GGJJDBPQTUXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S2/c1-20-14(15)6-4-3-5-11-22(18,19)13-9-7-12(8-10-13)21(2,16)17/h7-10H,3-6,11H2,1-2H3.
What are the key properties of methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate?
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate has a molecular weight of 348.44 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate is sourced from PubChem (CID 74762740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).