2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid

C16H24O6S2 — CID 23181813

IUPAC2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCCS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C16H24O6S2/c1-13-8-10-14(11-9-13)24(21,22)15(16(17)18)7-5-3-4-6-12-23(2,19)20/h8-11,15H,3-7,12H2,1-2H3,(H,17,18)
InChIKeyJANYRWHTCUQOGH-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.22
Rot. Bonds10

About 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid

2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid (PubChem CID 23181813) has the molecular formula C16H24O6S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
PubChem CID23181813
Molecular FormulaC16H24O6S2
Molecular Weight376.50 g/mol
Exact Mass376.10
IUPAC Name2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCCCCCS(C)(=O)=O)C(=O)O)cc1
InChIInChI=1S/C16H24O6S2/c1-13-8-10-14(11-9-13)24(21,22)15(16(17)18)7-5-3-4-6-12-23(2,19)20/h8-11,15H,3-7,12H2,1-2H3,(H,17,18)
InChIKeyJANYRWHTCUQOGH-UHFFFAOYSA-N
XLogP2.22
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.22
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

6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767
2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
CID 19878738
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425
2-(4-methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid
CID 67937184
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid (CID 23181813) is 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid is Cc1ccc(S(=O)(=O)C(CCCCCCS(C)(=O)=O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid?
The InChIKey is JANYRWHTCUQOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6S2/c1-13-8-10-14(11-9-13)24(21,22)15(16(17)18)7-5-3-4-6-12-23(2,19)20/h8-11,15H,3-7,12H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid?
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid has a molecular weight of 376.50 g/mol, XLogP of 2.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid is sourced from PubChem (CID 23181813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).