5-hexylnaphthalene-2-sulfonic acid

C16H20O3S — CID 101315022

IUPAC5-hexylnaphthalene-2-sulfonic acid
SMILESCCCCCCc1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C16H20O3S/c1-2-3-4-5-7-13-8-6-9-14-12-15(20(17,18)19)10-11-16(13)14/h6,8-12H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyIIZLPYZMRIMDGO-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.21
Rot. Bonds6

About 5-hexylnaphthalene-2-sulfonic acid

5-hexylnaphthalene-2-sulfonic acid (PubChem CID 101315022) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-hexylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-hexylnaphthalene-2-sulfonic acid
PubChem CID101315022
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name5-hexylnaphthalene-2-sulfonic acid
SMILESCCCCCCc1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C16H20O3S/c1-2-3-4-5-7-13-8-6-9-14-12-15(20(17,18)19)10-11-16(13)14/h6,8-12H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyIIZLPYZMRIMDGO-UHFFFAOYSA-N
XLogP4.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.21
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

8-decylnaphthalene-2-sulfonic acid
CID 101315066
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-nonylnaphthalene;sulfuric acid
CID 172712573
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
1-pentylnaphthalene;sulfuric acid
CID 172842201
sodium;hydride;1-nonylnaphthalene;sulfuric acid
CID 173181900

Frequently Asked Questions

What is the IUPAC name of 5-hexylnaphthalene-2-sulfonic acid?
The IUPAC name of 5-hexylnaphthalene-2-sulfonic acid (CID 101315022) is 5-hexylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-hexylnaphthalene-2-sulfonic acid?
The canonical SMILES for 5-hexylnaphthalene-2-sulfonic acid is CCCCCCc1cccc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 5-hexylnaphthalene-2-sulfonic acid?
The InChIKey is IIZLPYZMRIMDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-3-4-5-7-13-8-6-9-14-12-15(20(17,18)19)10-11-16(13)14/h6,8-12H,2-5,7H2,1H3,(H,17,18,19).
What are the key properties of 5-hexylnaphthalene-2-sulfonic acid?
5-hexylnaphthalene-2-sulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101315022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).