disodium;undecylbenzene;sulfate

C17H28Na2O4S — CID 159605897

IUPACdisodium;undecylbenzene;sulfate
SMILESCCCCCCCCCCCc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H28.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17;;;1-5(2,3)4/h10,12-13,15-16H,2-9,11,14H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyMMBOWXMBUHEDJZ-UHFFFAOYSA-L
MW374.45 g/mol
LogP-1.57
Rot. Bonds10

About disodium;undecylbenzene;sulfate

disodium;undecylbenzene;sulfate (PubChem CID 159605897) has the molecular formula C17H28Na2O4S and a molecular weight of 374.45 g/mol. Its IUPAC name is disodium;undecylbenzene;sulfate.

Molecular Properties

Compound Namedisodium;undecylbenzene;sulfate
PubChem CID159605897
Molecular FormulaC17H28Na2O4S
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC Namedisodium;undecylbenzene;sulfate
SMILESCCCCCCCCCCCc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H28.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17;;;1-5(2,3)4/h10,12-13,15-16H,2-9,11,14H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyMMBOWXMBUHEDJZ-UHFFFAOYSA-L
XLogP-1.57
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
sodium;hydride;pentadecylbenzene
CID 173461904
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate
CID 67779751

Frequently Asked Questions

What is the IUPAC name of disodium;undecylbenzene;sulfate?
The IUPAC name of disodium;undecylbenzene;sulfate (CID 159605897) is disodium;undecylbenzene;sulfate.
What is the SMILES notation for disodium;undecylbenzene;sulfate?
The canonical SMILES for disodium;undecylbenzene;sulfate is CCCCCCCCCCCc1ccccc1.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;undecylbenzene;sulfate?
The InChIKey is MMBOWXMBUHEDJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H28.2Na.H2O4S/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17;;;1-5(2,3)4/h10,12-13,15-16H,2-9,11,14H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;undecylbenzene;sulfate?
disodium;undecylbenzene;sulfate has a molecular weight of 374.45 g/mol, XLogP of -1.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;undecylbenzene;sulfate is sourced from PubChem (CID 159605897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).