hexan-3-yl hydrogen sulfite

C6H14O3S — CID 57267799

IUPAChexan-3-yl hydrogen sulfite
SMILESCCCC(CC)OS(=O)O
InChIInChI=1S/C6H14O3S/c1-3-5-6(4-2)9-10(7)8/h6H,3-5H2,1-2H3,(H,7,8)
InChIKeyFZGQMKIPZLXKKF-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.72
Rot. Bonds5

About hexan-3-yl hydrogen sulfite

hexan-3-yl hydrogen sulfite (PubChem CID 57267799) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is hexan-3-yl hydrogen sulfite.

Molecular Properties

Compound Namehexan-3-yl hydrogen sulfite
PubChem CID57267799
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Namehexan-3-yl hydrogen sulfite
SMILESCCCC(CC)OS(=O)O
InChIInChI=1S/C6H14O3S/c1-3-5-6(4-2)9-10(7)8/h6H,3-5H2,1-2H3,(H,7,8)
InChIKeyFZGQMKIPZLXKKF-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexan-3-yl hydrogen sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylbutan-2-yl hydrogen sulfite
CID 150538575
hexan-3-yloxy(oxo)phosphanium
CID 123426808
heptan-2-yl hydrogen sulfite
CID 87282847
octan-2-yl hydrogen sulfite
CID 57307122
3-ethylhexyl hydrogen sulfite
CID 174958639
hexan-3-yl carbonofluoridate
CID 175528243
3-(1-methoxyethoxy)hexane
CID 145051636
1-iododecyl hydrogen sulfite
CID 175160280
decan-3-yl sulfite
CID 57298469
hexan-3-yloxyalumane
CID 173043505
trihexan-3-yl phosphate
CID 22497582
dihexan-3-yl sulfate
CID 19695163

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl hydrogen sulfite?
The IUPAC name of hexan-3-yl hydrogen sulfite (CID 57267799) is hexan-3-yl hydrogen sulfite.
What is the SMILES notation for hexan-3-yl hydrogen sulfite?
The canonical SMILES for hexan-3-yl hydrogen sulfite is CCCC(CC)OS(=O)O.
What is the InChIKey of hexan-3-yl hydrogen sulfite?
The InChIKey is FZGQMKIPZLXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-3-5-6(4-2)9-10(7)8/h6H,3-5H2,1-2H3,(H,7,8).
What are the key properties of hexan-3-yl hydrogen sulfite?
hexan-3-yl hydrogen sulfite has a molecular weight of 166.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl hydrogen sulfite is sourced from PubChem (CID 57267799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).