4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid

C28H22O12S4 — CID 174938504

IUPAC4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cc(C=Cc3ccccc3)c(S(=O)(=O)O)c(C=Cc3ccccc3)c2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H22O12S4/c29-41(30,31)22-14-16-23(26(18-22)42(32,33)34)25-17-21(13-11-19-7-3-1-4-8-19)27(43(35,36)37)24(28(25)44(38,39)40)15-12-20-9-5-2-6-10-20/h1-18H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyHTASKYWGBKJCNG-UHFFFAOYSA-N
MW678.74 g/mol
LogP4.68
Rot. Bonds9

About 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid

4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid (PubChem CID 174938504) has the molecular formula C28H22O12S4 and a molecular weight of 678.74 g/mol. Its IUPAC name is 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid
PubChem CID174938504
Molecular FormulaC28H22O12S4
Molecular Weight678.74 g/mol
Exact Mass678.00
IUPAC Name4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2cc(C=Cc3ccccc3)c(S(=O)(=O)O)c(C=Cc3ccccc3)c2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C28H22O12S4/c29-41(30,31)22-14-16-23(26(18-22)42(32,33)34)25-17-21(13-11-19-7-3-1-4-8-19)27(43(35,36)37)24(28(25)44(38,39)40)15-12-20-9-5-2-6-10-20/h1-18H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyHTASKYWGBKJCNG-UHFFFAOYSA-N
XLogP4.68
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.74
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid (CID 174938504) is 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid is O=S(=O)(O)c1ccc(-c2cc(C=Cc3ccccc3)c(S(=O)(=O)O)c(C=Cc3ccccc3)c2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid?
The InChIKey is HTASKYWGBKJCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O12S4/c29-41(30,31)22-14-16-23(26(18-22)42(32,33)34)25-17-21(13-11-19-7-3-1-4-8-19)27(43(35,36)37)24(28(25)44(38,39)40)15-12-20-9-5-2-6-10-20/h1-18H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40).
What are the key properties of 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid?
4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid has a molecular weight of 678.74 g/mol, XLogP of 4.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 174938504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).