3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid

C56H88O9S3 — CID 161462295

IUPAC3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC
InChIInChI=1S/C28H44O6S2.C28H44O3S/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)
InChIKeyWBYYZOJDJBZHEM-UHFFFAOYSA-N
MW1001.51 g/mol
LogP16.59
Rot. Bonds35

About 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid

3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid (PubChem CID 161462295) has the molecular formula C56H88O9S3 and a molecular weight of 1001.51 g/mol. Its IUPAC name is 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
PubChem CID161462295
Molecular FormulaC56H88O9S3
Molecular Weight1001.51 g/mol
Exact Mass1000.56
IUPAC Name3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC
InChIInChI=1S/C28H44O6S2.C28H44O3S/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31)
InChIKeyWBYYZOJDJBZHEM-UHFFFAOYSA-N
XLogP16.59
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.51
LogP ≤ 516.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
CID 87740772
CID 87740772
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
CID 87528492
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161

Frequently Asked Questions

What is the IUPAC name of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid?
The IUPAC name of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid (CID 161462295) is 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid is CCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.
What is the InChIKey of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid?
The InChIKey is WBYYZOJDJBZHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6S2.C28H44O3S/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31).
What are the key properties of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid?
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid has a molecular weight of 1001.51 g/mol, XLogP of 16.59, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 161462295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).