2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid

C17H14O6S — CID 18359385

IUPAC2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2ccc3c(C)cc(=O)oc3c2O)c1
InChIInChI=1S/C17H14O6S/c1-9-3-6-14(24(20,21)22)13(7-9)12-5-4-11-10(2)8-15(18)23-17(11)16(12)19/h3-8,19H,1-2H3,(H,20,21,22)
InChIKeyAFMSTWQRZABUIR-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.03
Rot. Bonds2

About 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid

2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid (PubChem CID 18359385) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid
PubChem CID18359385
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-c2ccc3c(C)cc(=O)oc3c2O)c1
InChIInChI=1S/C17H14O6S/c1-9-3-6-14(24(20,21)22)13(7-9)12-5-4-11-10(2)8-15(18)23-17(11)16(12)19/h3-8,19H,1-2H3,(H,20,21,22)
InChIKeyAFMSTWQRZABUIR-UHFFFAOYSA-N
XLogP3.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid (CID 18359385) is 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-c2ccc3c(C)cc(=O)oc3c2O)c1.
What is the InChIKey of 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid?
The InChIKey is AFMSTWQRZABUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-9-3-6-14(24(20,21)22)13(7-9)12-5-4-11-10(2)8-15(18)23-17(11)16(12)19/h3-8,19H,1-2H3,(H,20,21,22).
What are the key properties of 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid?
2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid has a molecular weight of 346.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-4-methyl-2-oxochromen-7-yl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 18359385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).