2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium

C19H33NO5S — CID 142670795

IUPAC2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium
SMILESCC(=O)Oc1ccccc1S(=O)(=O)[O-].CCCCCCCCC[NH+](C)C
InChIInChI=1S/C11H25N.C8H8O5S/c1-4-5-6-7-8-9-10-11-12(2)3;1-6(9)13-7-4-2-3-5-8(7)14(10,11)12/h4-11H2,1-3H3;2-5H,1H3,(H,10,11,12)
InChIKeyZXNMGEWBTHYQHX-UHFFFAOYSA-N
MW387.54 g/mol
LogP2.40
Rot. Bonds10

About 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium

2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium (PubChem CID 142670795) has the molecular formula C19H33NO5S and a molecular weight of 387.54 g/mol. Its IUPAC name is 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium.

Molecular Properties

Compound Name2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium
PubChem CID142670795
Molecular FormulaC19H33NO5S
Molecular Weight387.54 g/mol
Exact Mass387.21
IUPAC Name2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium
SMILESCC(=O)Oc1ccccc1S(=O)(=O)[O-].CCCCCCCCC[NH+](C)C
InChIInChI=1S/C11H25N.C8H8O5S/c1-4-5-6-7-8-9-10-11-12(2)3;1-6(9)13-7-4-2-3-5-8(7)14(10,11)12/h4-11H2,1-3H3;2-5H,1H3,(H,10,11,12)
InChIKeyZXNMGEWBTHYQHX-UHFFFAOYSA-N
XLogP2.40
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-acetyloxy-5-dodecylbenzenesulfonate
CID 23674838
sodium 2-(4-dodecylphenoxy)benzenesulfonate
CID 23710651
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate
CID 23706247
bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate
CID 172705605
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium?
The IUPAC name of 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium (CID 142670795) is 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium.
What is the SMILES notation for 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium?
The canonical SMILES for 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium is CC(=O)Oc1ccccc1S(=O)(=O)[O-].CCCCCCCCC[NH+](C)C.
What is the InChIKey of 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium?
The InChIKey is ZXNMGEWBTHYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N.C8H8O5S/c1-4-5-6-7-8-9-10-11-12(2)3;1-6(9)13-7-4-2-3-5-8(7)14(10,11)12/h4-11H2,1-3H3;2-5H,1H3,(H,10,11,12).
What are the key properties of 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium?
2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium has a molecular weight of 387.54 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium is sourced from PubChem (CID 142670795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).