3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid

C17H16O6S — CID 87668928

IUPAC3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid
SMILESCc1cc(C(=O)O)c2cc3ccccc3cc2c1C.O=S(=O)(O)O
InChIInChI=1S/C17H14O2.H2O4S/c1-10-7-16(17(18)19)15-9-13-6-4-3-5-12(13)8-14(15)11(10)2;1-5(2,3)4/h3-9H,1-2H3,(H,18,19);(H2,1,2,3,4)
InChIKeySXWIYJXNZOTWPM-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.66
Rot. Bonds1

About 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid

3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid (PubChem CID 87668928) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid.

Molecular Properties

Compound Name3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid
PubChem CID87668928
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid
SMILESCc1cc(C(=O)O)c2cc3ccccc3cc2c1C.O=S(=O)(O)O
InChIInChI=1S/C17H14O2.H2O4S/c1-10-7-16(17(18)19)15-9-13-6-4-3-5-12(13)8-14(15)11(10)2;1-5(2,3)4/h3-9H,1-2H3,(H,18,19);(H2,1,2,3,4)
InChIKeySXWIYJXNZOTWPM-UHFFFAOYSA-N
XLogP3.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid?
The IUPAC name of 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid (CID 87668928) is 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid.
What is the SMILES notation for 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid?
The canonical SMILES for 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid is Cc1cc(C(=O)O)c2cc3ccccc3cc2c1C.O=S(=O)(O)O.
What is the InChIKey of 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid?
The InChIKey is SXWIYJXNZOTWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2.H2O4S/c1-10-7-16(17(18)19)15-9-13-6-4-3-5-12(13)8-14(15)11(10)2;1-5(2,3)4/h3-9H,1-2H3,(H,18,19);(H2,1,2,3,4).
What are the key properties of 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid?
3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid has a molecular weight of 348.38 g/mol, XLogP of 3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid is sourced from PubChem (CID 87668928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).