3,4-dipropylnaphthalene-2-sulfonic acid

C16H20O3S — CID 101323866

IUPAC3,4-dipropylnaphthalene-2-sulfonic acid
SMILESCCCc1c(S(=O)(=O)O)cc2ccccc2c1CCC
InChIInChI=1S/C16H20O3S/c1-3-7-14-13-10-6-5-9-12(13)11-16(20(17,18)19)15(14)8-4-2/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19)
InChIKeyAYORRQOBNNONDR-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.99
Rot. Bonds5

About 3,4-dipropylnaphthalene-2-sulfonic acid

3,4-dipropylnaphthalene-2-sulfonic acid (PubChem CID 101323866) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3,4-dipropylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3,4-dipropylnaphthalene-2-sulfonic acid
PubChem CID101323866
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name3,4-dipropylnaphthalene-2-sulfonic acid
SMILESCCCc1c(S(=O)(=O)O)cc2ccccc2c1CCC
InChIInChI=1S/C16H20O3S/c1-3-7-14-13-10-6-5-9-12(13)11-16(20(17,18)19)15(14)8-4-2/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19)
InChIKeyAYORRQOBNNONDR-UHFFFAOYSA-N
XLogP3.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.99
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 3,4-dipropylnaphthalene-2-sulfonic acid?
The IUPAC name of 3,4-dipropylnaphthalene-2-sulfonic acid (CID 101323866) is 3,4-dipropylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 3,4-dipropylnaphthalene-2-sulfonic acid?
The canonical SMILES for 3,4-dipropylnaphthalene-2-sulfonic acid is CCCc1c(S(=O)(=O)O)cc2ccccc2c1CCC.
What is the InChIKey of 3,4-dipropylnaphthalene-2-sulfonic acid?
The InChIKey is AYORRQOBNNONDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-3-7-14-13-10-6-5-9-12(13)11-16(20(17,18)19)15(14)8-4-2/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of 3,4-dipropylnaphthalene-2-sulfonic acid?
3,4-dipropylnaphthalene-2-sulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dipropylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101323866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).