3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

C20H26O8S2 — CID 167151939

IUPAC3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESCc1ccc(-c2ccc(C)c(OCCCS(=O)(=O)O)c2)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C20H26O8S2/c1-15-5-7-17(13-19(15)27-9-3-11-29(21,22)23)18-8-6-16(2)20(14-18)28-10-4-12-30(24,25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyQYXZNLZDLVGZGO-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.28
Rot. Bonds11

About 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid

3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 167151939) has the molecular formula C20H26O8S2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
PubChem CID167151939
Molecular FormulaC20H26O8S2
Molecular Weight458.55 g/mol
Exact Mass458.11
IUPAC Name3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
SMILESCc1ccc(-c2ccc(C)c(OCCCS(=O)(=O)O)c2)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C20H26O8S2/c1-15-5-7-17(13-19(15)27-9-3-11-29(21,22)23)18-8-6-16(2)20(14-18)28-10-4-12-30(24,25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyQYXZNLZDLVGZGO-UHFFFAOYSA-N
XLogP3.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256759
3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
CID 87813474
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
CID 165016144
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628139
3-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628125
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 88995847
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
1,4-dimethyl-2-(2-methylsulfonylethoxy)benzene
CID 112727927
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332
3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid
CID 59648721

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid (CID 167151939) is 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is Cc1ccc(-c2ccc(C)c(OCCCS(=O)(=O)O)c2)cc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is QYXZNLZDLVGZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8S2/c1-15-5-7-17(13-19(15)27-9-3-11-29(21,22)23)18-8-6-16(2)20(14-18)28-10-4-12-30(24,25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid?
3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 458.55 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 167151939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).