4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid

C30H22FNO4S — CID 67337489

IUPAC4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(C=Cc4cc(-c5ccc(F)cc5)ccc4C(=O)O)cc32)cc1
InChIInChI=1S/C30H22FNO4S/c1-20-2-13-27(14-3-20)37(35,36)32-17-16-23-6-4-21(18-29(23)32)5-7-25-19-24(10-15-28(25)30(33)34)22-8-11-26(31)12-9-22/h2-19H,1H3,(H,33,34)
InChIKeyLABDNMXOTMKWRR-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.86
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid

4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid (PubChem CID 67337489) has the molecular formula C30H22FNO4S and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
PubChem CID67337489
Molecular FormulaC30H22FNO4S
Molecular Weight511.57 g/mol
Exact Mass511.13
IUPAC Name4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(C=Cc4cc(-c5ccc(F)cc5)ccc4C(=O)O)cc32)cc1
InChIInChI=1S/C30H22FNO4S/c1-20-2-13-27(14-3-20)37(35,36)32-17-16-23-6-4-21(18-29(23)32)5-7-25-19-24(10-15-28(25)30(33)34)22-8-11-26(31)12-9-22/h2-19H,1H3,(H,33,34)
InChIKeyLABDNMXOTMKWRR-UHFFFAOYSA-N
XLogP6.86
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid (CID 67337489) is 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid is Cc1ccc(S(=O)(=O)n2ccc3ccc(C=Cc4cc(-c5ccc(F)cc5)ccc4C(=O)O)cc32)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid?
The InChIKey is LABDNMXOTMKWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FNO4S/c1-20-2-13-27(14-3-20)37(35,36)32-17-16-23-6-4-21(18-29(23)32)5-7-25-19-24(10-15-28(25)30(33)34)22-8-11-26(31)12-9-22/h2-19H,1H3,(H,33,34).
What are the key properties of 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid?
4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid has a molecular weight of 511.57 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[2-[1-(4-methylphenyl)sulfonylindol-6-yl]ethenyl]benzoic acid is sourced from PubChem (CID 67337489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).