5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid

C21H22O5S — CID 87574458

IUPAC5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)cc(-c2cc(C)cc3c(C)cccc23)c(C)c1OC
InChIInChI=1S/C21H22O5S/c1-12-9-16-13(2)7-6-8-15(16)18(10-12)17-11-19(27(22,23)24)21(26-5)20(25-4)14(17)3/h6-11H,1-5H3,(H,22,23,24)
InChIKeyJJWUNGICLPAGNB-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.70
Rot. Bonds4

About 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid

5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid (PubChem CID 87574458) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid
PubChem CID87574458
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)cc(-c2cc(C)cc3c(C)cccc23)c(C)c1OC
InChIInChI=1S/C21H22O5S/c1-12-9-16-13(2)7-6-8-15(16)18(10-12)17-11-19(27(22,23)24)21(26-5)20(25-4)14(17)3/h6-11H,1-5H3,(H,22,23,24)
InChIKeyJJWUNGICLPAGNB-UHFFFAOYSA-N
XLogP4.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid?
The IUPAC name of 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid (CID 87574458) is 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid is COc1c(S(=O)(=O)O)cc(-c2cc(C)cc3c(C)cccc23)c(C)c1OC.
What is the InChIKey of 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid?
The InChIKey is JJWUNGICLPAGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5S/c1-12-9-16-13(2)7-6-8-15(16)18(10-12)17-11-19(27(22,23)24)21(26-5)20(25-4)14(17)3/h6-11H,1-5H3,(H,22,23,24).
What are the key properties of 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid?
5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid has a molecular weight of 386.47 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylnaphthalen-1-yl)-2,3-dimethoxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87574458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).