alumane;dodecyl benzenesulfonate

C18H33AlO3S — CID 173065737

IUPACalumane;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[AlH3]
InChIInChI=1S/C18H30O3S.Al.3H/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;;;;
InChIKeyQPEDVZBVRYTBIW-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.13
Rot. Bonds13

About alumane;dodecyl benzenesulfonate

alumane;dodecyl benzenesulfonate (PubChem CID 173065737) has the molecular formula C18H33AlO3S and a molecular weight of 356.51 g/mol. Its IUPAC name is alumane;dodecyl benzenesulfonate.

Molecular Properties

Compound Namealumane;dodecyl benzenesulfonate
PubChem CID173065737
Molecular FormulaC18H33AlO3S
Molecular Weight356.51 g/mol
Exact Mass356.20
IUPAC Namealumane;dodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[AlH3]
InChIInChI=1S/C18H30O3S.Al.3H/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;;;;
InChIKeyQPEDVZBVRYTBIW-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.13
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
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987

Frequently Asked Questions

What is the IUPAC name of alumane;dodecyl benzenesulfonate?
The IUPAC name of alumane;dodecyl benzenesulfonate (CID 173065737) is alumane;dodecyl benzenesulfonate.
What is the SMILES notation for alumane;dodecyl benzenesulfonate?
The canonical SMILES for alumane;dodecyl benzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[AlH3].
What is the InChIKey of alumane;dodecyl benzenesulfonate?
The InChIKey is QPEDVZBVRYTBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Al.3H/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;;;;.
What are the key properties of alumane;dodecyl benzenesulfonate?
alumane;dodecyl benzenesulfonate has a molecular weight of 356.51 g/mol, XLogP of 4.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;dodecyl benzenesulfonate is sourced from PubChem (CID 173065737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).