3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid

C12H18O4S — CID 142364176

IUPAC3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid
SMILESCc1ccc(OCC(C)C(C)S(=O)(=O)O)cc1
InChIInChI=1S/C12H18O4S/c1-9-4-6-12(7-5-9)16-8-10(2)11(3)17(13,14)15/h4-7,10-11H,8H2,1-3H3,(H,13,14,15)
InChIKeyLKJUGMYEQBYVBE-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.29
Rot. Bonds5

About 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid

3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid (PubChem CID 142364176) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid
PubChem CID142364176
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid
SMILESCc1ccc(OCC(C)C(C)S(=O)(=O)O)cc1
InChIInChI=1S/C12H18O4S/c1-9-4-6-12(7-5-9)16-8-10(2)11(3)17(13,14)15/h4-7,10-11H,8H2,1-3H3,(H,13,14,15)
InChIKeyLKJUGMYEQBYVBE-UHFFFAOYSA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
CID 142364160
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
(2S)-3-methyl-1-(4-methylphenoxy)butan-2-amine
CID 39109844
4-[1,3-bis(4-methylphenoxy)propan-2-yloxy]butane-1-sulfonic acid
CID 58743760
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
6-[1-(4-methylphenoxy)propan-2-ylamino]hexan-1-ol
CID 107703257
N-(2-ethylsulfonylethyl)-1-(4-methylphenoxy)propan-2-amine
CID 61168340
4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
CID 117242212
2-chloro-3-(4-methylphenoxy)propanoic acid
CID 22378514
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
hydroxy-(4-methylphenoxy)-oxo-sulfanylidene-λ6-sulfane
CID 54397585
2,2-dimethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 52773928

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid?
The IUPAC name of 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid (CID 142364176) is 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid.
What is the SMILES notation for 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid?
The canonical SMILES for 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid is Cc1ccc(OCC(C)C(C)S(=O)(=O)O)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid?
The InChIKey is LKJUGMYEQBYVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-9-4-6-12(7-5-9)16-8-10(2)11(3)17(13,14)15/h4-7,10-11H,8H2,1-3H3,(H,13,14,15).
What are the key properties of 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid?
3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid has a molecular weight of 258.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenoxy)butane-2-sulfonic acid is sourced from PubChem (CID 142364176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).