2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid

C36H60O3S — CID 150689827

IUPAC2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCC
InChIInChI=1S/C36H60O3S/c1-4-7-10-13-16-19-22-27-32-31(26-21-18-15-12-9-6-3)33-28-24-25-30-35(33)36(40(37,38)39)34(32)29-23-20-17-14-11-8-5-2/h24-25,28,30H,4-23,26-27,29H2,1-3H3,(H,37,38,39)
InChIKeyJJQJPPCBMZGJHU-UHFFFAOYSA-N
MW572.94 g/mol
LogP11.58
Rot. Bonds24

About 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid

2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid (PubChem CID 150689827) has the molecular formula C36H60O3S and a molecular weight of 572.94 g/mol. Its IUPAC name is 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
PubChem CID150689827
Molecular FormulaC36H60O3S
Molecular Weight572.94 g/mol
Exact Mass572.43
IUPAC Name2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCC
InChIInChI=1S/C36H60O3S/c1-4-7-10-13-16-19-22-27-32-31(26-21-18-15-12-9-6-3)33-28-24-25-30-35(33)36(40(37,38)39)34(32)29-23-20-17-14-11-8-5-2/h24-25,28,30H,4-23,26-27,29H2,1-3H3,(H,37,38,39)
InChIKeyJJQJPPCBMZGJHU-UHFFFAOYSA-N
XLogP11.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.94
LogP ≤ 511.58
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

2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210
sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
CID 122613029
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059

Frequently Asked Questions

What is the IUPAC name of 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid?
The IUPAC name of 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid (CID 150689827) is 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid is CCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCC.
What is the InChIKey of 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid?
The InChIKey is JJQJPPCBMZGJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O3S/c1-4-7-10-13-16-19-22-27-32-31(26-21-18-15-12-9-6-3)33-28-24-25-30-35(33)36(40(37,38)39)34(32)29-23-20-17-14-11-8-5-2/h24-25,28,30H,4-23,26-27,29H2,1-3H3,(H,37,38,39).
What are the key properties of 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid?
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid has a molecular weight of 572.94 g/mol, XLogP of 11.58, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 150689827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).