disodium;dodecyl benzenesulfonate;dibromide

C18H30Br2Na2O3S — CID 159332987

IUPACdisodium;dodecyl benzenesulfonate;dibromide
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Br-].[Br-].[Na+].[Na+]
InChIInChI=1S/C18H30O3S.2BrH.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;/h11-13,15-16H,2-10,14,17H2,1H3;2*1H;;/q;;;2*+1/p-2
InChIKeyLFELOGDOHBFMOE-UHFFFAOYSA-L
MW532.29 g/mol
LogP-6.67
Rot. Bonds13

About disodium;dodecyl benzenesulfonate;dibromide

disodium;dodecyl benzenesulfonate;dibromide (PubChem CID 159332987) has the molecular formula C18H30Br2Na2O3S and a molecular weight of 532.29 g/mol. Its IUPAC name is disodium;dodecyl benzenesulfonate;dibromide.

Molecular Properties

Compound Namedisodium;dodecyl benzenesulfonate;dibromide
PubChem CID159332987
Molecular FormulaC18H30Br2Na2O3S
Molecular Weight532.29 g/mol
Exact Mass530.01
IUPAC Namedisodium;dodecyl benzenesulfonate;dibromide
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Br-].[Br-].[Na+].[Na+]
InChIInChI=1S/C18H30O3S.2BrH.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;/h11-13,15-16H,2-10,14,17H2,1H3;2*1H;;/q;;;2*+1/p-2
InChIKeyLFELOGDOHBFMOE-UHFFFAOYSA-L
XLogP-6.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.29
LogP ≤ 5-6.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze disodium;dodecyl benzenesulfonate;dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339

Frequently Asked Questions

What is the IUPAC name of disodium;dodecyl benzenesulfonate;dibromide?
The IUPAC name of disodium;dodecyl benzenesulfonate;dibromide (CID 159332987) is disodium;dodecyl benzenesulfonate;dibromide.
What is the SMILES notation for disodium;dodecyl benzenesulfonate;dibromide?
The canonical SMILES for disodium;dodecyl benzenesulfonate;dibromide is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Br-].[Br-].[Na+].[Na+].
What is the InChIKey of disodium;dodecyl benzenesulfonate;dibromide?
The InChIKey is LFELOGDOHBFMOE-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30O3S.2BrH.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;/h11-13,15-16H,2-10,14,17H2,1H3;2*1H;;/q;;;2*+1/p-2.
What are the key properties of disodium;dodecyl benzenesulfonate;dibromide?
disodium;dodecyl benzenesulfonate;dibromide has a molecular weight of 532.29 g/mol, XLogP of -6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecyl benzenesulfonate;dibromide is sourced from PubChem (CID 159332987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).