3-methylhexyl sulfite

C7H15O3S- — CID 154938200

IUPAC3-methylhexyl sulfite
SMILESCCCC(C)CCOS(=O)[O-]
InChIInChI=1S/C7H16O3S/c1-3-4-7(2)5-6-10-11(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1
InChIKeyFQWAFLHVVMPPIY-UHFFFAOYSA-M
MW179.26 g/mol
LogP1.62
Rot. Bonds6

About 3-methylhexyl sulfite

3-methylhexyl sulfite (PubChem CID 154938200) has the molecular formula C7H15O3S- and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-methylhexyl sulfite.

Molecular Properties

Compound Name3-methylhexyl sulfite
PubChem CID154938200
Molecular FormulaC7H15O3S-
Molecular Weight179.26 g/mol
Exact Mass179.07
IUPAC Name3-methylhexyl sulfite
SMILESCCCC(C)CCOS(=O)[O-]
InChIInChI=1S/C7H16O3S/c1-3-4-7(2)5-6-10-11(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1
InChIKeyFQWAFLHVVMPPIY-UHFFFAOYSA-M
XLogP1.62
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylhexyl sulfite?
The IUPAC name of 3-methylhexyl sulfite (CID 154938200) is 3-methylhexyl sulfite.
What is the SMILES notation for 3-methylhexyl sulfite?
The canonical SMILES for 3-methylhexyl sulfite is CCCC(C)CCOS(=O)[O-].
What is the InChIKey of 3-methylhexyl sulfite?
The InChIKey is FQWAFLHVVMPPIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O3S/c1-3-4-7(2)5-6-10-11(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 3-methylhexyl sulfite?
3-methylhexyl sulfite has a molecular weight of 179.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexyl sulfite is sourced from PubChem (CID 154938200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).