dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane

C34H66O3S2 — CID 172740339

IUPACdodecyl benzenesulfonate;tetrabutyl-λ4-sulfane
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCS(CCCC)(CCCC)CCCC
InChIInChI=1S/C18H30O3S.C16H36S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-13,15-16H,2-10,14,17H2,1H3;5-16H2,1-4H3
InChIKeyIZZRSOFIRZJPBF-UHFFFAOYSA-N
MW587.03 g/mol
LogP11.30
Rot. Bonds25

About dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane

dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane (PubChem CID 172740339) has the molecular formula C34H66O3S2 and a molecular weight of 587.03 g/mol. Its IUPAC name is dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane.

Molecular Properties

Compound Namedodecyl benzenesulfonate;tetrabutyl-λ4-sulfane
PubChem CID172740339
Molecular FormulaC34H66O3S2
Molecular Weight587.03 g/mol
Exact Mass586.45
IUPAC Namedodecyl benzenesulfonate;tetrabutyl-λ4-sulfane
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCS(CCCC)(CCCC)CCCC
InChIInChI=1S/C18H30O3S.C16H36S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-13,15-16H,2-10,14,17H2,1H3;5-16H2,1-4H3
InChIKeyIZZRSOFIRZJPBF-UHFFFAOYSA-N
XLogP11.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.03
LogP ≤ 511.30
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'}

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Related Compounds

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
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane?
The IUPAC name of dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane (CID 172740339) is dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane.
What is the SMILES notation for dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane?
The canonical SMILES for dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCS(CCCC)(CCCC)CCCC.
What is the InChIKey of dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane?
The InChIKey is IZZRSOFIRZJPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C16H36S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-13,15-16H,2-10,14,17H2,1H3;5-16H2,1-4H3.
What are the key properties of dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane?
dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane has a molecular weight of 587.03 g/mol, XLogP of 11.30, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl benzenesulfonate;tetrabutyl-λ4-sulfane is sourced from PubChem (CID 172740339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).