methane;octyl sulfite

C9H21O3S- — CID 159287523

IUPACmethane;octyl sulfite
SMILESC.CCCCCCCCOS(=O)[O-]
InChIInChI=1S/C8H18O3S.CH4/c1-2-3-4-5-6-7-8-11-12(9)10;/h2-8H2,1H3,(H,9,10);1H4/p-1
InChIKeyKZRVCWUQUCOGOV-UHFFFAOYSA-M
MW209.33 g/mol
LogP2.79
Rot. Bonds8

About methane;octyl sulfite

methane;octyl sulfite (PubChem CID 159287523) has the molecular formula C9H21O3S- and a molecular weight of 209.33 g/mol. Its IUPAC name is methane;octyl sulfite.

Molecular Properties

Compound Namemethane;octyl sulfite
PubChem CID159287523
Molecular FormulaC9H21O3S-
Molecular Weight209.33 g/mol
Exact Mass209.12
IUPAC Namemethane;octyl sulfite
SMILESC.CCCCCCCCOS(=O)[O-]
InChIInChI=1S/C8H18O3S.CH4/c1-2-3-4-5-6-7-8-11-12(9)10;/h2-8H2,1H3,(H,9,10);1H4/p-1
InChIKeyKZRVCWUQUCOGOV-UHFFFAOYSA-M
XLogP2.79
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.79
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

potassium;hydride;octyl sulfite
CID 174439661
lithium;dodecyl sulfite;hydride
CID 174417370
sodium;acetonitrile;heptyl sulfite;hydride
CID 174796778
pentadecyl pentyl sulfite
CID 6421054
pentyl undecyl sulfite
CID 6421050
butyl tetradecyl sulfite
CID 6420804
nonadecyl hydrogen sulfite
CID 57310669
5-aminopentyl sulfite
CID 57200749
sodium;1-dodecoxydodecane;sulfite
CID 89262454
heptadecyl hydrogen sulfite
CID 57062838
3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite
CID 174671432
butyl pentyl sulfite
CID 6420768

Frequently Asked Questions

What is the IUPAC name of methane;octyl sulfite?
The IUPAC name of methane;octyl sulfite (CID 159287523) is methane;octyl sulfite.
What is the SMILES notation for methane;octyl sulfite?
The canonical SMILES for methane;octyl sulfite is C.CCCCCCCCOS(=O)[O-].
What is the InChIKey of methane;octyl sulfite?
The InChIKey is KZRVCWUQUCOGOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O3S.CH4/c1-2-3-4-5-6-7-8-11-12(9)10;/h2-8H2,1H3,(H,9,10);1H4/p-1.
What are the key properties of methane;octyl sulfite?
methane;octyl sulfite has a molecular weight of 209.33 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;octyl sulfite is sourced from PubChem (CID 159287523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).