5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid

C36H58O8S2 — CID 91030401

IUPAC5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
SMILESCCCCCCCCCc1ccc(OCCCCCCOc2ccc(CCCCCCCCC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C36H58O8S2/c1-3-5-7-9-11-13-17-21-31-23-25-33(35(29-31)45(37,38)39)43-27-19-15-16-20-28-44-34-26-24-32(30-36(34)46(40,41)42)22-18-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKeyBVAMQPIQQBRNSO-UHFFFAOYSA-N
MW682.99 g/mol
LogP9.78
Rot. Bonds27

About 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid

5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid (PubChem CID 91030401) has the molecular formula C36H58O8S2 and a molecular weight of 682.99 g/mol. Its IUPAC name is 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
PubChem CID91030401
Molecular FormulaC36H58O8S2
Molecular Weight682.99 g/mol
Exact Mass682.36
IUPAC Name5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
SMILESCCCCCCCCCc1ccc(OCCCCCCOc2ccc(CCCCCCCCC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C36H58O8S2/c1-3-5-7-9-11-13-17-21-31-23-25-33(35(29-31)45(37,38)39)43-27-19-15-16-20-28-44-34-26-24-32(30-36(34)46(40,41)42)22-18-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKeyBVAMQPIQQBRNSO-UHFFFAOYSA-N
XLogP9.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 59.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
2-octadecoxybenzenesulfonic acid
CID 154123523
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012

Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid?
The IUPAC name of 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid (CID 91030401) is 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid.
What is the SMILES notation for 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid?
The canonical SMILES for 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid is CCCCCCCCCc1ccc(OCCCCCCOc2ccc(CCCCCCCCC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid?
The InChIKey is BVAMQPIQQBRNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O8S2/c1-3-5-7-9-11-13-17-21-31-23-25-33(35(29-31)45(37,38)39)43-27-19-15-16-20-28-44-34-26-24-32(30-36(34)46(40,41)42)22-18-14-12-10-8-6-4-2/h23-26,29-30H,3-22,27-28H2,1-2H3,(H,37,38,39)(H,40,41,42).
What are the key properties of 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid?
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid has a molecular weight of 682.99 g/mol, XLogP of 9.78, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid is sourced from PubChem (CID 91030401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).