dodecyl benzenesulfonate;oxirane

C20H34O4S — CID 160525066

IUPACdodecyl benzenesulfonate;oxirane
SMILESC1CO1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S.C2H4O/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-1/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2
InChIKeyQUTWUURYOMSWCZ-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.33
Rot. Bonds13

About dodecyl benzenesulfonate;oxirane

dodecyl benzenesulfonate;oxirane (PubChem CID 160525066) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is dodecyl benzenesulfonate;oxirane.

Molecular Properties

Compound Namedodecyl benzenesulfonate;oxirane
PubChem CID160525066
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Namedodecyl benzenesulfonate;oxirane
SMILESC1CO1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S.C2H4O/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-1/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2
InChIKeyQUTWUURYOMSWCZ-UHFFFAOYSA-N
XLogP5.33
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.33
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_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

calcium;dodecyl benzenesulfonate;hydride;oxirane
CID 173359133
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
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
azane;octyl benzenesulfonate
CID 166707039

Frequently Asked Questions

What is the IUPAC name of dodecyl benzenesulfonate;oxirane?
The IUPAC name of dodecyl benzenesulfonate;oxirane (CID 160525066) is dodecyl benzenesulfonate;oxirane.
What is the SMILES notation for dodecyl benzenesulfonate;oxirane?
The canonical SMILES for dodecyl benzenesulfonate;oxirane is C1CO1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of dodecyl benzenesulfonate;oxirane?
The InChIKey is QUTWUURYOMSWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C2H4O/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-1/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2.
What are the key properties of dodecyl benzenesulfonate;oxirane?
dodecyl benzenesulfonate;oxirane has a molecular weight of 370.56 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl benzenesulfonate;oxirane is sourced from PubChem (CID 160525066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).