2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid

C30H50O4S — CID 88759759

IUPAC2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid
SMILESCCCCCCCCCC1=Cc2ccccc2C(S(=O)(=O)O)C1(CCCCCCCCC)OCC
InChIInChI=1S/C30H50O4S/c1-4-7-9-11-13-15-17-22-27-25-26-21-18-19-23-28(26)29(35(31,32)33)30(27,34-6-3)24-20-16-14-12-10-8-5-2/h18-19,21,23,25,29H,4-17,20,22,24H2,1-3H3,(H,31,32,33)
InChIKeyRJOLBXBLHBIRAH-UHFFFAOYSA-N
MW506.79 g/mol
LogP9.07
Rot. Bonds19

About 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid

2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid (PubChem CID 88759759) has the molecular formula C30H50O4S and a molecular weight of 506.79 g/mol. Its IUPAC name is 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid
PubChem CID88759759
Molecular FormulaC30H50O4S
Molecular Weight506.79 g/mol
Exact Mass506.34
IUPAC Name2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid
SMILESCCCCCCCCCC1=Cc2ccccc2C(S(=O)(=O)O)C1(CCCCCCCCC)OCC
InChIInChI=1S/C30H50O4S/c1-4-7-9-11-13-15-17-22-27-25-26-21-18-19-23-28(26)29(35(31,32)33)30(27,34-6-3)24-20-16-14-12-10-8-5-2/h18-19,21,23,25,29H,4-17,20,22,24H2,1-3H3,(H,31,32,33)
InChIKeyRJOLBXBLHBIRAH-UHFFFAOYSA-N
XLogP9.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.79
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 88759608
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1-(decylamino)-1H-inden-2-ol
CID 151837661
2-amino-1H-naphthalene-1,2,3-trisulfonic acid
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dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-octadecylnaphthalene;sulfuric acid
CID 172709808
3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
CID 101304776
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CID 138544155

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid?
The IUPAC name of 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid (CID 88759759) is 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid?
The canonical SMILES for 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid is CCCCCCCCCC1=Cc2ccccc2C(S(=O)(=O)O)C1(CCCCCCCCC)OCC.
What is the InChIKey of 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid?
The InChIKey is RJOLBXBLHBIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4S/c1-4-7-9-11-13-15-17-22-27-25-26-21-18-19-23-28(26)29(35(31,32)33)30(27,34-6-3)24-20-16-14-12-10-8-5-2/h18-19,21,23,25,29H,4-17,20,22,24H2,1-3H3,(H,31,32,33).
What are the key properties of 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid?
2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid has a molecular weight of 506.79 g/mol, XLogP of 9.07, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2,3-di(nonyl)-1H-naphthalene-1-sulfonic acid is sourced from PubChem (CID 88759759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).