disodium;2-dodecylbenzenesulfonate;hypochlorite

C18H29ClNa2O4S — CID 173122199

IUPACdisodium;2-dodecylbenzenesulfonate;hypochlorite
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[O-]Cl
InChIInChI=1S/C18H30O3S.ClO.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);;;/q;-1;2*+1/p-1
InChIKeyBEWUOSRUZCBSJC-UHFFFAOYSA-M
MW422.93 g/mol
LogP-1.44
Rot. Bonds12

About disodium;2-dodecylbenzenesulfonate;hypochlorite

disodium;2-dodecylbenzenesulfonate;hypochlorite (PubChem CID 173122199) has the molecular formula C18H29ClNa2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is disodium;2-dodecylbenzenesulfonate;hypochlorite.

Molecular Properties

Compound Namedisodium;2-dodecylbenzenesulfonate;hypochlorite
PubChem CID173122199
Molecular FormulaC18H29ClNa2O4S
Molecular Weight422.93 g/mol
Exact Mass422.13
IUPAC Namedisodium;2-dodecylbenzenesulfonate;hypochlorite
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[O-]Cl
InChIInChI=1S/C18H30O3S.ClO.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);;;/q;-1;2*+1/p-1
InChIKeyBEWUOSRUZCBSJC-UHFFFAOYSA-M
XLogP-1.44
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 5-1.44
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'}

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Related Compounds

sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376

Frequently Asked Questions

What is the IUPAC name of disodium;2-dodecylbenzenesulfonate;hypochlorite?
The IUPAC name of disodium;2-dodecylbenzenesulfonate;hypochlorite (CID 173122199) is disodium;2-dodecylbenzenesulfonate;hypochlorite.
What is the SMILES notation for disodium;2-dodecylbenzenesulfonate;hypochlorite?
The canonical SMILES for disodium;2-dodecylbenzenesulfonate;hypochlorite is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].[Na+].[O-]Cl.
What is the InChIKey of disodium;2-dodecylbenzenesulfonate;hypochlorite?
The InChIKey is BEWUOSRUZCBSJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.ClO.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);;;/q;-1;2*+1/p-1.
What are the key properties of disodium;2-dodecylbenzenesulfonate;hypochlorite?
disodium;2-dodecylbenzenesulfonate;hypochlorite has a molecular weight of 422.93 g/mol, XLogP of -1.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-dodecylbenzenesulfonate;hypochlorite is sourced from PubChem (CID 173122199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).