dodecan-2-yl benzenesulfonate

C18H30O3S — CID 57125654

IUPACdodecan-2-yl benzenesulfonate
SMILESCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-11-14-17(2)21-22(19,20)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3
InChIKeyOHLSGVWDNXTRKA-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.31
Rot. Bonds12

About dodecan-2-yl benzenesulfonate

dodecan-2-yl benzenesulfonate (PubChem CID 57125654) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is dodecan-2-yl benzenesulfonate.

Molecular Properties

Compound Namedodecan-2-yl benzenesulfonate
PubChem CID57125654
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Namedodecan-2-yl benzenesulfonate
SMILESCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-11-14-17(2)21-22(19,20)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3
InChIKeyOHLSGVWDNXTRKA-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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Frequently Asked Questions

What is the IUPAC name of dodecan-2-yl benzenesulfonate?
The IUPAC name of dodecan-2-yl benzenesulfonate (CID 57125654) is dodecan-2-yl benzenesulfonate.
What is the SMILES notation for dodecan-2-yl benzenesulfonate?
The canonical SMILES for dodecan-2-yl benzenesulfonate is CCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of dodecan-2-yl benzenesulfonate?
The InChIKey is OHLSGVWDNXTRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-11-14-17(2)21-22(19,20)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3.
What are the key properties of dodecan-2-yl benzenesulfonate?
dodecan-2-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-2-yl benzenesulfonate is sourced from PubChem (CID 57125654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).