3,4-dihexylnaphthalene-2-sulfonic acid

C22H32O3S — CID 101319395

IUPAC3,4-dihexylnaphthalene-2-sulfonic acid
SMILESCCCCCCc1c(S(=O)(=O)O)cc2ccccc2c1CCCCCC
InChIInChI=1S/C22H32O3S/c1-3-5-7-9-15-20-19-14-12-11-13-18(19)17-22(26(23,24)25)21(20)16-10-8-6-4-2/h11-14,17H,3-10,15-16H2,1-2H3,(H,23,24,25)
InChIKeyJQYDRRAYVLEGMT-UHFFFAOYSA-N
MW376.56 g/mol
LogP6.33
Rot. Bonds11

About 3,4-dihexylnaphthalene-2-sulfonic acid

3,4-dihexylnaphthalene-2-sulfonic acid (PubChem CID 101319395) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is 3,4-dihexylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3,4-dihexylnaphthalene-2-sulfonic acid
PubChem CID101319395
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name3,4-dihexylnaphthalene-2-sulfonic acid
SMILESCCCCCCc1c(S(=O)(=O)O)cc2ccccc2c1CCCCCC
InChIInChI=1S/C22H32O3S/c1-3-5-7-9-15-20-19-14-12-11-13-18(19)17-22(26(23,24)25)21(20)16-10-8-6-4-2/h11-14,17H,3-10,15-16H2,1-2H3,(H,23,24,25)
InChIKeyJQYDRRAYVLEGMT-UHFFFAOYSA-N
XLogP6.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
3,4-dioctylnaphthalene-1-sulfonic acid
CID 101318988
3,4-didecylnaphthalene-1-sulfonic acid
CID 101319028
potassium 3,4-dibutylnaphthalene-2-sulfonate
CID 101323901
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556

Frequently Asked Questions

What is the IUPAC name of 3,4-dihexylnaphthalene-2-sulfonic acid?
The IUPAC name of 3,4-dihexylnaphthalene-2-sulfonic acid (CID 101319395) is 3,4-dihexylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 3,4-dihexylnaphthalene-2-sulfonic acid?
The canonical SMILES for 3,4-dihexylnaphthalene-2-sulfonic acid is CCCCCCc1c(S(=O)(=O)O)cc2ccccc2c1CCCCCC.
What is the InChIKey of 3,4-dihexylnaphthalene-2-sulfonic acid?
The InChIKey is JQYDRRAYVLEGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S/c1-3-5-7-9-15-20-19-14-12-11-13-18(19)17-22(26(23,24)25)21(20)16-10-8-6-4-2/h11-14,17H,3-10,15-16H2,1-2H3,(H,23,24,25).
What are the key properties of 3,4-dihexylnaphthalene-2-sulfonic acid?
3,4-dihexylnaphthalene-2-sulfonic acid has a molecular weight of 376.56 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101319395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).