dodecan-6-yl benzenesulfonate

C18H30O3S — CID 57206723

IUPACdodecan-6-yl benzenesulfonate
SMILESCCCCCCC(CCCCC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-3-5-7-10-14-17(13-9-6-4-2)21-22(19,20)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3
InChIKeySBNNWCXKFFKLMG-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.31
Rot. Bonds12

About dodecan-6-yl benzenesulfonate

dodecan-6-yl benzenesulfonate (PubChem CID 57206723) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is dodecan-6-yl benzenesulfonate.

Molecular Properties

Compound Namedodecan-6-yl benzenesulfonate
PubChem CID57206723
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Namedodecan-6-yl benzenesulfonate
SMILESCCCCCCC(CCCCC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-3-5-7-10-14-17(13-9-6-4-2)21-22(19,20)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3
InChIKeySBNNWCXKFFKLMG-UHFFFAOYSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.31
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

Ethyl benzenesulfonate
CID 10585
Propyl benzenesulfonate
CID 220447
Butyl benzenesulfonate
CID 6642
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Isopropyl benzenesulfonate
CID 12441430
Benzenesulfonic acid, dodecyl ester
CID 15900
Heptyl p-toluenesulfonate
CID 599295
n-Octyl p-Toluenesulfonate
CID 599296
Tetradecyl 4-methylbenzenesulfonate
CID 266779
Benzenesulfinic acid isopropyl ester
CID 555960

Frequently Asked Questions

What is the IUPAC name of dodecan-6-yl benzenesulfonate?
The IUPAC name of dodecan-6-yl benzenesulfonate (CID 57206723) is dodecan-6-yl benzenesulfonate.
What is the SMILES notation for dodecan-6-yl benzenesulfonate?
The canonical SMILES for dodecan-6-yl benzenesulfonate is CCCCCCC(CCCCC)OS(=O)(=O)c1ccccc1.
What is the InChIKey of dodecan-6-yl benzenesulfonate?
The InChIKey is SBNNWCXKFFKLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-3-5-7-10-14-17(13-9-6-4-2)21-22(19,20)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3.
What are the key properties of dodecan-6-yl benzenesulfonate?
dodecan-6-yl benzenesulfonate has a molecular weight of 326.50 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-6-yl benzenesulfonate is sourced from PubChem (CID 57206723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).