5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid

C28H26O8S2 — CID 58309827

IUPAC5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid
SMILESCCc1ccc(-c2ccc(COc3ccc(-c4ccc(OC)cc4)c(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H26O8S2/c1-3-19-6-14-25(27(16-19)37(29,30)31)21-7-4-20(5-8-21)18-36-24-13-15-26(28(17-24)38(32,33)34)22-9-11-23(35-2)12-10-22/h4-17H,3,18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyWZXCHNZZVSQOEH-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.66
Rot. Bonds9

About 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid

5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid (PubChem CID 58309827) has the molecular formula C28H26O8S2 and a molecular weight of 554.64 g/mol. Its IUPAC name is 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid
PubChem CID58309827
Molecular FormulaC28H26O8S2
Molecular Weight554.64 g/mol
Exact Mass554.11
IUPAC Name5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid
SMILESCCc1ccc(-c2ccc(COc3ccc(-c4ccc(OC)cc4)c(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H26O8S2/c1-3-19-6-14-25(27(16-19)37(29,30)31)21-7-4-20(5-8-21)18-36-24-13-15-26(28(17-24)38(32,33)34)22-9-11-23(35-2)12-10-22/h4-17H,3,18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyWZXCHNZZVSQOEH-UHFFFAOYSA-N
XLogP5.66
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid?
The IUPAC name of 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid (CID 58309827) is 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid?
The canonical SMILES for 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid is CCc1ccc(-c2ccc(COc3ccc(-c4ccc(OC)cc4)c(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid?
The InChIKey is WZXCHNZZVSQOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8S2/c1-3-19-6-14-25(27(16-19)37(29,30)31)21-7-4-20(5-8-21)18-36-24-13-15-26(28(17-24)38(32,33)34)22-9-11-23(35-2)12-10-22/h4-17H,3,18H2,1-2H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid?
5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid has a molecular weight of 554.64 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[[4-(4-methoxyphenyl)-3-sulfophenoxy]methyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 58309827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).