decan-3-yl sulfite

C10H21O3S- — CID 57298469

IUPACdecan-3-yl sulfite
SMILESCCCCCCCC(CC)OS(=O)[O-]
InChIInChI=1S/C10H22O3S/c1-3-5-6-7-8-9-10(4-2)13-14(11)12/h10H,3-9H2,1-2H3,(H,11,12)/p-1
InChIKeyQSSRNGVANCHZAC-UHFFFAOYSA-M
MW221.34 g/mol
LogP2.94
Rot. Bonds9

About decan-3-yl sulfite

decan-3-yl sulfite (PubChem CID 57298469) has the molecular formula C10H21O3S- and a molecular weight of 221.34 g/mol. Its IUPAC name is decan-3-yl sulfite.

Molecular Properties

Compound Namedecan-3-yl sulfite
PubChem CID57298469
Molecular FormulaC10H21O3S-
Molecular Weight221.34 g/mol
Exact Mass221.12
IUPAC Namedecan-3-yl sulfite
SMILESCCCCCCCC(CC)OS(=O)[O-]
InChIInChI=1S/C10H22O3S/c1-3-5-6-7-8-9-10(4-2)13-14(11)12/h10H,3-9H2,1-2H3,(H,11,12)/p-1
InChIKeyQSSRNGVANCHZAC-UHFFFAOYSA-M
XLogP2.94
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentan-3-yl sulfite
CID 57040863
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
17-carboxyheptadec-9-en-7-yl sulfite
CID 91325884
1-chloropentyl sulfite
CID 174423721
CID 23342512
CID 23342512
di(tricosan-3-yloxy)silane
CID 173236024
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438
disodium;octan-3-yl phosphate
CID 87948378
6-tricosan-6-yloxytricosane
CID 57279617
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918

Frequently Asked Questions

What is the IUPAC name of decan-3-yl sulfite?
The IUPAC name of decan-3-yl sulfite (CID 57298469) is decan-3-yl sulfite.
What is the SMILES notation for decan-3-yl sulfite?
The canonical SMILES for decan-3-yl sulfite is CCCCCCCC(CC)OS(=O)[O-].
What is the InChIKey of decan-3-yl sulfite?
The InChIKey is QSSRNGVANCHZAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O3S/c1-3-5-6-7-8-9-10(4-2)13-14(11)12/h10H,3-9H2,1-2H3,(H,11,12)/p-1.
What are the key properties of decan-3-yl sulfite?
decan-3-yl sulfite has a molecular weight of 221.34 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-yl sulfite is sourced from PubChem (CID 57298469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).