hexanoyl sulfite

C6H11O4S- — CID 174493276

IUPAChexanoyl sulfite
SMILESCCCCCC(=O)OS(=O)[O-]
InChIInChI=1S/C6H12O4S/c1-2-3-4-5-6(7)10-11(8)9/h2-5H2,1H3,(H,8,9)/p-1
InChIKeyVCPPAQSBQIFLPP-UHFFFAOYSA-M
MW179.22 g/mol
LogP0.90
Rot. Bonds5

About hexanoyl sulfite

hexanoyl sulfite (PubChem CID 174493276) has the molecular formula C6H11O4S- and a molecular weight of 179.22 g/mol. Its IUPAC name is hexanoyl sulfite.

Molecular Properties

Compound Namehexanoyl sulfite
PubChem CID174493276
Molecular FormulaC6H11O4S-
Molecular Weight179.22 g/mol
Exact Mass179.04
IUPAC Namehexanoyl sulfite
SMILESCCCCCC(=O)OS(=O)[O-]
InChIInChI=1S/C6H12O4S/c1-2-3-4-5-6(7)10-11(8)9/h2-5H2,1H3,(H,8,9)/p-1
InChIKeyVCPPAQSBQIFLPP-UHFFFAOYSA-M
XLogP0.90
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexanoyl sulfite?
The IUPAC name of hexanoyl sulfite (CID 174493276) is hexanoyl sulfite.
What is the SMILES notation for hexanoyl sulfite?
The canonical SMILES for hexanoyl sulfite is CCCCCC(=O)OS(=O)[O-].
What is the InChIKey of hexanoyl sulfite?
The InChIKey is VCPPAQSBQIFLPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S/c1-2-3-4-5-6(7)10-11(8)9/h2-5H2,1H3,(H,8,9)/p-1.
What are the key properties of hexanoyl sulfite?
hexanoyl sulfite has a molecular weight of 179.22 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyl sulfite is sourced from PubChem (CID 174493276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).