3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid

C16H14O5S — CID 56623796

IUPAC3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid
SMILESCc1ccc(C=O)c(-c2c(C=O)ccc(C)c2S(=O)(=O)O)c1
InChIInChI=1S/C16H14O5S/c1-10-3-5-12(8-17)14(7-10)15-13(9-18)6-4-11(2)16(15)22(19,20)21/h3-9H,1-2H3,(H,19,20,21)
InChIKeyWRUNYURYNCYELV-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.84
Rot. Bonds4

About 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid

3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid (PubChem CID 56623796) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid
PubChem CID56623796
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid
SMILESCc1ccc(C=O)c(-c2c(C=O)ccc(C)c2S(=O)(=O)O)c1
InChIInChI=1S/C16H14O5S/c1-10-3-5-12(8-17)14(7-10)15-13(9-18)6-4-11(2)16(15)22(19,20)21/h3-9H,1-2H3,(H,19,20,21)
InChIKeyWRUNYURYNCYELV-UHFFFAOYSA-N
XLogP2.84
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid?
The IUPAC name of 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid (CID 56623796) is 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid.
What is the SMILES notation for 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid?
The canonical SMILES for 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid is Cc1ccc(C=O)c(-c2c(C=O)ccc(C)c2S(=O)(=O)O)c1.
What is the InChIKey of 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid?
The InChIKey is WRUNYURYNCYELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-10-3-5-12(8-17)14(7-10)15-13(9-18)6-4-11(2)16(15)22(19,20)21/h3-9H,1-2H3,(H,19,20,21).
What are the key properties of 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid?
3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid has a molecular weight of 318.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-(2-formyl-5-methylphenyl)-6-methylbenzenesulfonic acid is sourced from PubChem (CID 56623796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).