2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid

C14H22O4S — CID 142364160

IUPAC2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
SMILESCc1ccc(OCCCCC(C)CS(=O)(=O)O)cc1
InChIInChI=1S/C14H22O4S/c1-12-6-8-14(9-7-12)18-10-4-3-5-13(2)11-19(15,16)17/h6-9,13H,3-5,10-11H2,1-2H3,(H,15,16,17)
InChIKeyJJGFNFHHNZTYGV-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.07
Rot. Bonds8

About 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid

2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid (PubChem CID 142364160) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
PubChem CID142364160
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
SMILESCc1ccc(OCCCCC(C)CS(=O)(=O)O)cc1
InChIInChI=1S/C14H22O4S/c1-12-6-8-14(9-7-12)18-10-4-3-5-13(2)11-19(15,16)17/h6-9,13H,3-5,10-11H2,1-2H3,(H,15,16,17)
InChIKeyJJGFNFHHNZTYGV-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
CID 58743760
3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid
CID 142364176
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
5-(4-methylphenoxy)pentane-2-thiol
CID 57005602
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid?
The IUPAC name of 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid (CID 142364160) is 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid?
The canonical SMILES for 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid is Cc1ccc(OCCCCC(C)CS(=O)(=O)O)cc1.
What is the InChIKey of 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid?
The InChIKey is JJGFNFHHNZTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c1-12-6-8-14(9-7-12)18-10-4-3-5-13(2)11-19(15,16)17/h6-9,13H,3-5,10-11H2,1-2H3,(H,15,16,17).
What are the key properties of 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid?
2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid has a molecular weight of 286.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid is sourced from PubChem (CID 142364160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).