azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid

C24H40N2O7S2 — CID 138397206

IUPACazane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccccc1S(=O)(=O)O.N.N
InChIInChI=1S/C24H34O7S2.2H3N/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27;;/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30);2*1H3
InChIKeyKIOKXVASDICNIN-UHFFFAOYSA-N
MW532.73 g/mol
LogP6.76
Rot. Bonds15

About azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid

azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid (PubChem CID 138397206) has the molecular formula C24H40N2O7S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Nameazane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
PubChem CID138397206
Molecular FormulaC24H40N2O7S2
Molecular Weight532.73 g/mol
Exact Mass532.23
IUPAC Nameazane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccccc1S(=O)(=O)O.N.N
InChIInChI=1S/C24H34O7S2.2H3N/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27;;/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30);2*1H3
InChIKeyKIOKXVASDICNIN-UHFFFAOYSA-N
XLogP6.76
TPSA187.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
potassium 2-(2-octyl-6-sulfophenoxy)phenolate
CID 101293897
2-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101291762
3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
CID 101295860
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
sodium 2-decylbenzenesulfonic acid
CID 23072893

Frequently Asked Questions

What is the IUPAC name of azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid (CID 138397206) is azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid is CCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccccc1S(=O)(=O)O.N.N.
What is the InChIKey of azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
The InChIKey is KIOKXVASDICNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7S2.2H3N/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27;;/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30);2*1H3.
What are the key properties of azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid?
azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid has a molecular weight of 532.73 g/mol, XLogP of 6.76, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 138397206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).