3,6-dipropylnaphthalene-1-sulfonic acid

C16H20O3S — CID 101322452

IUPAC3,6-dipropylnaphthalene-1-sulfonic acid
SMILESCCCc1ccc2c(S(=O)(=O)O)cc(CCC)cc2c1
InChIInChI=1S/C16H20O3S/c1-3-5-12-7-8-15-14(9-12)10-13(6-4-2)11-16(15)20(17,18)19/h7-11H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyHOPOIMSNMIEDAL-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.99
Rot. Bonds5

About 3,6-dipropylnaphthalene-1-sulfonic acid

3,6-dipropylnaphthalene-1-sulfonic acid (PubChem CID 101322452) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3,6-dipropylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dipropylnaphthalene-1-sulfonic acid
PubChem CID101322452
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name3,6-dipropylnaphthalene-1-sulfonic acid
SMILESCCCc1ccc2c(S(=O)(=O)O)cc(CCC)cc2c1
InChIInChI=1S/C16H20O3S/c1-3-5-12-7-8-15-14(9-12)10-13(6-4-2)11-16(15)20(17,18)19/h7-11H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyHOPOIMSNMIEDAL-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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Related Compounds

3-amino-4-hydroxy-7-propylnaphthalene-2-sulfonic acid
CID 145496515
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
sodium 3,6-dibutylnaphthalene-1-sulfonate
CID 23662405
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid
CID 144520629
2-iodo-7-propylphenanthrene
CID 22044694

Frequently Asked Questions

What is the IUPAC name of 3,6-dipropylnaphthalene-1-sulfonic acid?
The IUPAC name of 3,6-dipropylnaphthalene-1-sulfonic acid (CID 101322452) is 3,6-dipropylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 3,6-dipropylnaphthalene-1-sulfonic acid?
The canonical SMILES for 3,6-dipropylnaphthalene-1-sulfonic acid is CCCc1ccc2c(S(=O)(=O)O)cc(CCC)cc2c1.
What is the InChIKey of 3,6-dipropylnaphthalene-1-sulfonic acid?
The InChIKey is HOPOIMSNMIEDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-3-5-12-7-8-15-14(9-12)10-13(6-4-2)11-16(15)20(17,18)19/h7-11H,3-6H2,1-2H3,(H,17,18,19).
What are the key properties of 3,6-dipropylnaphthalene-1-sulfonic acid?
3,6-dipropylnaphthalene-1-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 3,6-dipropylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 101322452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).