3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid

C20H16O4S — CID 91101990

IUPAC3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1Cc1cc2ccc3ccccc3c2o1
InChIInChI=1S/C20H16O4S/c1-13-6-9-18(25(21,22)23)12-16(13)11-17-10-15-8-7-14-4-2-3-5-19(14)20(15)24-17/h2-10,12H,11H2,1H3,(H,21,22,23)
InChIKeyGDVIHZXZDLUPGN-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.73
Rot. Bonds3

About 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid

3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid (PubChem CID 91101990) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid
PubChem CID91101990
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1Cc1cc2ccc3ccccc3c2o1
InChIInChI=1S/C20H16O4S/c1-13-6-9-18(25(21,22)23)12-16(13)11-17-10-15-8-7-14-4-2-3-5-19(14)20(15)24-17/h2-10,12H,11H2,1H3,(H,21,22,23)
InChIKeyGDVIHZXZDLUPGN-UHFFFAOYSA-N
XLogP4.73
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid (CID 91101990) is 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1Cc1cc2ccc3ccccc3c2o1.
What is the InChIKey of 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid?
The InChIKey is GDVIHZXZDLUPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c1-13-6-9-18(25(21,22)23)12-16(13)11-17-10-15-8-7-14-4-2-3-5-19(14)20(15)24-17/h2-10,12H,11H2,1H3,(H,21,22,23).
What are the key properties of 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid?
3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid has a molecular weight of 352.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzo[g][1]benzofuran-2-ylmethyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 91101990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).