sodium;dodecyl benzenesulfonate;prop-1-ene

C21H35NaO3S — CID 174523666

IUPACsodium;dodecyl benzenesulfonate;prop-1-ene
SMILESC=C[CH2-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C18H30O3S.C3H5.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3-2;/h11-13,15-16H,2-10,14,17H2,1H3;3H,1-2H2;/q;-1;+1
InChIKeyAIZAEQPXULAJMY-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.32
Rot. Bonds13

About sodium;dodecyl benzenesulfonate;prop-1-ene

sodium;dodecyl benzenesulfonate;prop-1-ene (PubChem CID 174523666) has the molecular formula C21H35NaO3S and a molecular weight of 390.57 g/mol. Its IUPAC name is sodium;dodecyl benzenesulfonate;prop-1-ene.

Molecular Properties

Compound Namesodium;dodecyl benzenesulfonate;prop-1-ene
PubChem CID174523666
Molecular FormulaC21H35NaO3S
Molecular Weight390.57 g/mol
Exact Mass390.22
IUPAC Namesodium;dodecyl benzenesulfonate;prop-1-ene
SMILESC=C[CH2-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C18H30O3S.C3H5.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3-2;/h11-13,15-16H,2-10,14,17H2,1H3;3H,1-2H2;/q;-1;+1
InChIKeyAIZAEQPXULAJMY-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
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

Frequently Asked Questions

What is the IUPAC name of sodium;dodecyl benzenesulfonate;prop-1-ene?
The IUPAC name of sodium;dodecyl benzenesulfonate;prop-1-ene (CID 174523666) is sodium;dodecyl benzenesulfonate;prop-1-ene.
What is the SMILES notation for sodium;dodecyl benzenesulfonate;prop-1-ene?
The canonical SMILES for sodium;dodecyl benzenesulfonate;prop-1-ene is C=C[CH2-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium;dodecyl benzenesulfonate;prop-1-ene?
The InChIKey is AIZAEQPXULAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C3H5.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3-2;/h11-13,15-16H,2-10,14,17H2,1H3;3H,1-2H2;/q;-1;+1.
What are the key properties of sodium;dodecyl benzenesulfonate;prop-1-ene?
sodium;dodecyl benzenesulfonate;prop-1-ene has a molecular weight of 390.57 g/mol, XLogP of 3.32, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecyl benzenesulfonate;prop-1-ene is sourced from PubChem (CID 174523666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).