4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid

C26H30O6S2 — CID 129185635

IUPAC4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCc2cccc(CCCc3cc(C)ccc3S(=O)(=O)O)c2)c1
InChIInChI=1S/C26H30O6S2/c1-19-12-14-25(33(27,28)29)23(16-19)10-4-8-21-6-3-7-22(18-21)9-5-11-24-17-20(2)13-15-26(24)34(30,31)32/h3,6-7,12-18H,4-5,8-11H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyZYLFAWYEIMILAD-UHFFFAOYSA-N
MW502.65 g/mol
LogP5.15
Rot. Bonds10

About 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid

4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid (PubChem CID 129185635) has the molecular formula C26H30O6S2 and a molecular weight of 502.65 g/mol. Its IUPAC name is 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
PubChem CID129185635
Molecular FormulaC26H30O6S2
Molecular Weight502.65 g/mol
Exact Mass502.15
IUPAC Name4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCc2cccc(CCCc3cc(C)ccc3S(=O)(=O)O)c2)c1
InChIInChI=1S/C26H30O6S2/c1-19-12-14-25(33(27,28)29)23(16-19)10-4-8-21-6-3-7-22(18-21)9-5-11-24-17-20(2)13-15-26(24)34(30,31)32/h3,6-7,12-18H,4-5,8-11H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyZYLFAWYEIMILAD-UHFFFAOYSA-N
XLogP5.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
CID 54384107
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid (CID 129185635) is 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCCc2cccc(CCCc3cc(C)ccc3S(=O)(=O)O)c2)c1.
What is the InChIKey of 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid?
The InChIKey is ZYLFAWYEIMILAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6S2/c1-19-12-14-25(33(27,28)29)23(16-19)10-4-8-21-6-3-7-22(18-21)9-5-11-24-17-20(2)13-15-26(24)34(30,31)32/h3,6-7,12-18H,4-5,8-11H2,1-2H3,(H,27,28,29)(H,30,31,32).
What are the key properties of 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid?
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid has a molecular weight of 502.65 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid is sourced from PubChem (CID 129185635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).