azane;benzenesulfonic acid;2-octylbenzenesulfonic acid

C20H34N2O6S2 — CID 173294193

IUPACazane;benzenesulfonic acid;2-octylbenzenesulfonic acid
SMILESCCCCCCCCc1ccccc1S(=O)(=O)O.N.N.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C14H22O3S.C6H6O3S.2H3N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17;7-10(8,9)6-4-2-1-3-5-6;;/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17);1-5H,(H,7,8,9);2*1H3
InChIKeyBODQWMVYVGKMRI-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.09
Rot. Bonds9

About azane;benzenesulfonic acid;2-octylbenzenesulfonic acid

azane;benzenesulfonic acid;2-octylbenzenesulfonic acid (PubChem CID 173294193) has the molecular formula C20H34N2O6S2 and a molecular weight of 462.63 g/mol. Its IUPAC name is azane;benzenesulfonic acid;2-octylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;benzenesulfonic acid;2-octylbenzenesulfonic acid
PubChem CID173294193
Molecular FormulaC20H34N2O6S2
Molecular Weight462.63 g/mol
Exact Mass462.19
IUPAC Nameazane;benzenesulfonic acid;2-octylbenzenesulfonic acid
SMILESCCCCCCCCc1ccccc1S(=O)(=O)O.N.N.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C14H22O3S.C6H6O3S.2H3N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17;7-10(8,9)6-4-2-1-3-5-6;;/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17);1-5H,(H,7,8,9);2*1H3
InChIKeyBODQWMVYVGKMRI-UHFFFAOYSA-N
XLogP5.09
TPSA178.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.09
H-Bond Donors ≤ 54
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

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214

Frequently Asked Questions

What is the IUPAC name of azane;benzenesulfonic acid;2-octylbenzenesulfonic acid?
The IUPAC name of azane;benzenesulfonic acid;2-octylbenzenesulfonic acid (CID 173294193) is azane;benzenesulfonic acid;2-octylbenzenesulfonic acid.
What is the SMILES notation for azane;benzenesulfonic acid;2-octylbenzenesulfonic acid?
The canonical SMILES for azane;benzenesulfonic acid;2-octylbenzenesulfonic acid is CCCCCCCCc1ccccc1S(=O)(=O)O.N.N.O=S(=O)(O)c1ccccc1.
What is the InChIKey of azane;benzenesulfonic acid;2-octylbenzenesulfonic acid?
The InChIKey is BODQWMVYVGKMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.C6H6O3S.2H3N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17;7-10(8,9)6-4-2-1-3-5-6;;/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17);1-5H,(H,7,8,9);2*1H3.
What are the key properties of azane;benzenesulfonic acid;2-octylbenzenesulfonic acid?
azane;benzenesulfonic acid;2-octylbenzenesulfonic acid has a molecular weight of 462.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzenesulfonic acid;2-octylbenzenesulfonic acid is sourced from PubChem (CID 173294193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).