1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid

C22H30O9S2 — CID 88754942

IUPAC1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid
SMILESCOc1ccc(C(CCCOCCCC(c2ccc(OC)cc2)S(=O)(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C22H30O9S2/c1-29-19-11-7-17(8-12-19)21(32(23,24)25)5-3-15-31-16-4-6-22(33(26,27)28)18-9-13-20(30-2)14-10-18/h7-14,21-22H,3-6,15-16H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyCJBACNYDHLPNOX-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.84
Rot. Bonds14

About 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid

1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid (PubChem CID 88754942) has the molecular formula C22H30O9S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid
PubChem CID88754942
Molecular FormulaC22H30O9S2
Molecular Weight502.61 g/mol
Exact Mass502.13
IUPAC Name1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid
SMILESCOc1ccc(C(CCCOCCCC(c2ccc(OC)cc2)S(=O)(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C22H30O9S2/c1-29-19-11-7-17(8-12-19)21(32(23,24)25)5-3-15-31-16-4-6-22(33(26,27)28)18-9-13-20(30-2)14-10-18/h7-14,21-22H,3-6,15-16H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyCJBACNYDHLPNOX-UHFFFAOYSA-N
XLogP3.84
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
CID 4161166
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
CID 88727030
4-ethoxy-1-(4-methoxyphenyl)butan-1-amine
CID 105095438
1-(4-methoxyphenyl)-2-(4-methylpentoxy)ethanamine
CID 43127754
1-(6-methoxynaphthalen-2-yl)-4-methylsulfonylbutan-1-ol
CID 65148541
(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
CID 92859928
1-(4-methoxyphenyl)ethyl hydrogen sulfate
CID 155167289
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
CID 151290444
1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid
CID 91873634
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
1-(6-methoxynaphthalen-2-yl)-3-methylsulfonylpropan-1-ol
CID 65148590

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid?
The IUPAC name of 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid (CID 88754942) is 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid is COc1ccc(C(CCCOCCCC(c2ccc(OC)cc2)S(=O)(=O)O)S(=O)(=O)O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid?
The InChIKey is CJBACNYDHLPNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O9S2/c1-29-19-11-7-17(8-12-19)21(32(23,24)25)5-3-15-31-16-4-6-22(33(26,27)28)18-9-13-20(30-2)14-10-18/h7-14,21-22H,3-6,15-16H2,1-2H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid?
1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid has a molecular weight of 502.61 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid is sourced from PubChem (CID 88754942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).