methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate

C20H24O5S — CID 23503081

IUPACmethyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
SMILESCOC(=O)CCCCC(O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H24O5S/c1-25-20(22)6-4-3-5-19(21)17-9-7-15(8-10-17)16-11-13-18(14-12-16)26(2,23)24/h7-14,19,21H,3-6H2,1-2H3
InChIKeyFNKZVECTQHWMIG-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.52
Rot. Bonds8

About methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate

methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate (PubChem CID 23503081) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
PubChem CID23503081
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Namemethyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
SMILESCOC(=O)CCCCC(O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H24O5S/c1-25-20(22)6-4-3-5-19(21)17-9-7-15(8-10-17)16-11-13-18(14-12-16)26(2,23)24/h7-14,19,21H,3-6H2,1-2H3
InChIKeyFNKZVECTQHWMIG-UHFFFAOYSA-N
XLogP3.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate
CID 123256147
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69313503
methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate
CID 82347165
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
The IUPAC name of methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate (CID 23503081) is methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate.
What is the SMILES notation for methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
The canonical SMILES for methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate is COC(=O)CCCCC(O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
The InChIKey is FNKZVECTQHWMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-25-20(22)6-4-3-5-19(21)17-9-7-15(8-10-17)16-11-13-18(14-12-16)26(2,23)24/h7-14,19,21H,3-6H2,1-2H3.
What are the key properties of methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate has a molecular weight of 376.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate is sourced from PubChem (CID 23503081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).