3,5-dihexylnaphthalene-2-sulfonic acid

C22H32O3S — CID 101319397

IUPAC3,5-dihexylnaphthalene-2-sulfonic acid
SMILESCCCCCCc1cc2c(CCCCCC)cccc2cc1S(=O)(=O)O
InChIInChI=1S/C22H32O3S/c1-3-5-7-9-12-18-14-11-15-19-17-22(26(23,24)25)20(16-21(18)19)13-10-8-6-4-2/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25)
InChIKeyRCVBXKKOTDQYGB-UHFFFAOYSA-N
MW376.56 g/mol
LogP6.33
Rot. Bonds11

About 3,5-dihexylnaphthalene-2-sulfonic acid

3,5-dihexylnaphthalene-2-sulfonic acid (PubChem CID 101319397) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is 3,5-dihexylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3,5-dihexylnaphthalene-2-sulfonic acid
PubChem CID101319397
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name3,5-dihexylnaphthalene-2-sulfonic acid
SMILESCCCCCCc1cc2c(CCCCCC)cccc2cc1S(=O)(=O)O
InChIInChI=1S/C22H32O3S/c1-3-5-7-9-12-18-14-11-15-19-17-22(26(23,24)25)20(16-21(18)19)13-10-8-6-4-2/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25)
InChIKeyRCVBXKKOTDQYGB-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

3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
8-decylnaphthalene-2-sulfonic acid
CID 101315066
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-nonylnaphthalene;sulfuric acid
CID 172712573
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
1-pentylnaphthalene;sulfuric acid
CID 172842201

Frequently Asked Questions

What is the IUPAC name of 3,5-dihexylnaphthalene-2-sulfonic acid?
The IUPAC name of 3,5-dihexylnaphthalene-2-sulfonic acid (CID 101319397) is 3,5-dihexylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 3,5-dihexylnaphthalene-2-sulfonic acid?
The canonical SMILES for 3,5-dihexylnaphthalene-2-sulfonic acid is CCCCCCc1cc2c(CCCCCC)cccc2cc1S(=O)(=O)O.
What is the InChIKey of 3,5-dihexylnaphthalene-2-sulfonic acid?
The InChIKey is RCVBXKKOTDQYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S/c1-3-5-7-9-12-18-14-11-15-19-17-22(26(23,24)25)20(16-21(18)19)13-10-8-6-4-2/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 3,5-dihexylnaphthalene-2-sulfonic acid?
3,5-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 3,5-dihexylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101319397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).