3,4-didecylnaphthalene-1-sulfonic acid

C30H48O3S — CID 101319028

IUPAC3,4-didecylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCCCc1cc(S(=O)(=O)O)c2ccccc2c1CCCCCCCCCC
InChIInChI=1S/C30H48O3S/c1-3-5-7-9-11-13-15-17-21-26-25-30(34(31,32)33)29-24-20-19-23-28(29)27(26)22-18-16-14-12-10-8-6-4-2/h19-20,23-25H,3-18,21-22H2,1-2H3,(H,31,32,33)
InChIKeyXHTBUPMGDZWDTG-UHFFFAOYSA-N
MW488.78 g/mol
LogP9.45
Rot. Bonds19

About 3,4-didecylnaphthalene-1-sulfonic acid

3,4-didecylnaphthalene-1-sulfonic acid (PubChem CID 101319028) has the molecular formula C30H48O3S and a molecular weight of 488.78 g/mol. Its IUPAC name is 3,4-didecylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,4-didecylnaphthalene-1-sulfonic acid
PubChem CID101319028
Molecular FormulaC30H48O3S
Molecular Weight488.78 g/mol
Exact Mass488.33
IUPAC Name3,4-didecylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCCCc1cc(S(=O)(=O)O)c2ccccc2c1CCCCCCCCCC
InChIInChI=1S/C30H48O3S/c1-3-5-7-9-11-13-15-17-21-26-25-30(34(31,32)33)29-24-20-19-23-28(29)27(26)22-18-16-14-12-10-8-6-4-2/h19-20,23-25H,3-18,21-22H2,1-2H3,(H,31,32,33)
InChIKeyXHTBUPMGDZWDTG-UHFFFAOYSA-N
XLogP9.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.78
LogP ≤ 59.45
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-dioctylnaphthalene-1-sulfonic acid
CID 101318988
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
4,5-didodecyl-3-phenoxybenzene-1,2-disulfonic acid
CID 57050073
4,5-didecyl-3-phenoxybenzene-1,2-disulfonic acid
CID 140812901
2-docosylbenzenesulfonic acid
CID 14818387

Frequently Asked Questions

What is the IUPAC name of 3,4-didecylnaphthalene-1-sulfonic acid?
The IUPAC name of 3,4-didecylnaphthalene-1-sulfonic acid (CID 101319028) is 3,4-didecylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 3,4-didecylnaphthalene-1-sulfonic acid?
The canonical SMILES for 3,4-didecylnaphthalene-1-sulfonic acid is CCCCCCCCCCc1cc(S(=O)(=O)O)c2ccccc2c1CCCCCCCCCC.
What is the InChIKey of 3,4-didecylnaphthalene-1-sulfonic acid?
The InChIKey is XHTBUPMGDZWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3S/c1-3-5-7-9-11-13-15-17-21-26-25-30(34(31,32)33)29-24-20-19-23-28(29)27(26)22-18-16-14-12-10-8-6-4-2/h19-20,23-25H,3-18,21-22H2,1-2H3,(H,31,32,33).
What are the key properties of 3,4-didecylnaphthalene-1-sulfonic acid?
3,4-didecylnaphthalene-1-sulfonic acid has a molecular weight of 488.78 g/mol, XLogP of 9.45, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didecylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 101319028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).