octan-2-yl hydrogen sulfite

C8H18O3S — CID 57307122

IUPACoctan-2-yl hydrogen sulfite
SMILESCCCCCCC(C)OS(=O)O
InChIInChI=1S/C8H18O3S/c1-3-4-5-6-7-8(2)11-12(9)10/h8H,3-7H2,1-2H3,(H,9,10)
InChIKeyZFHLYVZJOCOQJJ-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.50
Rot. Bonds7

About octan-2-yl hydrogen sulfite

octan-2-yl hydrogen sulfite (PubChem CID 57307122) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is octan-2-yl hydrogen sulfite.

Molecular Properties

Compound Nameoctan-2-yl hydrogen sulfite
PubChem CID57307122
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Nameoctan-2-yl hydrogen sulfite
SMILESCCCCCCC(C)OS(=O)O
InChIInChI=1S/C8H18O3S/c1-3-4-5-6-7-8(2)11-12(9)10/h8H,3-7H2,1-2H3,(H,9,10)
InChIKeyZFHLYVZJOCOQJJ-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

heptan-2-yl hydrogen sulfite
CID 87282847
1-iododecyl hydrogen sulfite
CID 175160280
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
octan-2-yloxymethanol
CID 57306212
2-(1-methoxyethoxy)dodecane
CID 121368896
2-(trioxidanyl)undecane
CID 140733486
dodecan-2-yl carbamate
CID 87166225
hexadecan-2-yl propanoate
CID 154494346
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
2-(sulfinoamino)decane
CID 57421744

Frequently Asked Questions

What is the IUPAC name of octan-2-yl hydrogen sulfite?
The IUPAC name of octan-2-yl hydrogen sulfite (CID 57307122) is octan-2-yl hydrogen sulfite.
What is the SMILES notation for octan-2-yl hydrogen sulfite?
The canonical SMILES for octan-2-yl hydrogen sulfite is CCCCCCC(C)OS(=O)O.
What is the InChIKey of octan-2-yl hydrogen sulfite?
The InChIKey is ZFHLYVZJOCOQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-3-4-5-6-7-8(2)11-12(9)10/h8H,3-7H2,1-2H3,(H,9,10).
What are the key properties of octan-2-yl hydrogen sulfite?
octan-2-yl hydrogen sulfite has a molecular weight of 194.30 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl hydrogen sulfite is sourced from PubChem (CID 57307122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).