3-ethylhexyl hydrogen sulfite

C8H18O3S — CID 174958639

IUPAC3-ethylhexyl hydrogen sulfite
SMILESCCCC(CC)CCOS(=O)O
InChIInChI=1S/C8H18O3S/c1-3-5-8(4-2)6-7-11-12(9)10/h8H,3-7H2,1-2H3,(H,9,10)
InChIKeyMATPZDSZXNBACO-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.36
Rot. Bonds7

About 3-ethylhexyl hydrogen sulfite

3-ethylhexyl hydrogen sulfite (PubChem CID 174958639) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-ethylhexyl hydrogen sulfite.

Molecular Properties

Compound Name3-ethylhexyl hydrogen sulfite
PubChem CID174958639
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name3-ethylhexyl hydrogen sulfite
SMILESCCCC(CC)CCOS(=O)O
InChIInChI=1S/C8H18O3S/c1-3-5-8(4-2)6-7-11-12(9)10/h8H,3-7H2,1-2H3,(H,9,10)
InChIKeyMATPZDSZXNBACO-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl hydrogen sulfite
CID 22742081
4-ethylheptane;methane
CID 143165373
heptadecyl hydrogen sulfite
CID 57062838
3-ethyl-1-(1-methoxyethoxy)hexane
CID 145144290
hexan-3-yl hydrogen sulfite
CID 57267799
ethane;3-ethyl-1-(methoxymethoxy)hexane
CID 145144305
2-hydroxyethyl hydrogen sulfite
CID 6914275
5-ethyloctan-2-ol
CID 20725141
5-ethylnonane;5-propylnonane
CID 157441807
4,9-diethyl-6-(2-ethylpentyl)dodecane
CID 59445443
(4S)-4-ethylheptan-2-one
CID 87332428
5-ethyloctan-1-ol
CID 22492547

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexyl hydrogen sulfite?
The IUPAC name of 3-ethylhexyl hydrogen sulfite (CID 174958639) is 3-ethylhexyl hydrogen sulfite.
What is the SMILES notation for 3-ethylhexyl hydrogen sulfite?
The canonical SMILES for 3-ethylhexyl hydrogen sulfite is CCCC(CC)CCOS(=O)O.
What is the InChIKey of 3-ethylhexyl hydrogen sulfite?
The InChIKey is MATPZDSZXNBACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-3-5-8(4-2)6-7-11-12(9)10/h8H,3-7H2,1-2H3,(H,9,10).
What are the key properties of 3-ethylhexyl hydrogen sulfite?
3-ethylhexyl hydrogen sulfite has a molecular weight of 194.30 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexyl hydrogen sulfite is sourced from PubChem (CID 174958639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).