4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid

C15H18O3S — CID 144520629

IUPAC4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid
SMILESCCCc1c(S(=O)(=O)O)cc2cc(C)ccc2c1C
InChIInChI=1S/C15H18O3S/c1-4-5-14-11(3)13-7-6-10(2)8-12(13)9-15(14)19(16,17)18/h6-9H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyATRQZWKOVKELKA-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.66
Rot. Bonds3

About 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid

4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid (PubChem CID 144520629) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid
PubChem CID144520629
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid
SMILESCCCc1c(S(=O)(=O)O)cc2cc(C)ccc2c1C
InChIInChI=1S/C15H18O3S/c1-4-5-14-11(3)13-7-6-10(2)8-12(13)9-15(14)19(16,17)18/h6-9H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyATRQZWKOVKELKA-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid?
The IUPAC name of 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid (CID 144520629) is 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid?
The canonical SMILES for 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid is CCCc1c(S(=O)(=O)O)cc2cc(C)ccc2c1C.
What is the InChIKey of 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid?
The InChIKey is ATRQZWKOVKELKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-4-5-14-11(3)13-7-6-10(2)8-12(13)9-15(14)19(16,17)18/h6-9H,4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid?
4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid has a molecular weight of 278.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 144520629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).