4-(1-oxopropan-2-yloxy)butyl sulfite

C7H13O5S- — CID 175026692

IUPAC4-(1-oxopropan-2-yloxy)butyl sulfite
SMILESCC(C=O)OCCCCOS(=O)[O-]
InChIInChI=1S/C7H14O5S/c1-7(6-8)11-4-2-3-5-12-13(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1
InChIKeyUCLLHTLBTHMDQC-UHFFFAOYSA-M
MW209.24 g/mol
LogP0.18
Rot. Bonds8

About 4-(1-oxopropan-2-yloxy)butyl sulfite

4-(1-oxopropan-2-yloxy)butyl sulfite (PubChem CID 175026692) has the molecular formula C7H13O5S- and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-(1-oxopropan-2-yloxy)butyl sulfite.

Molecular Properties

Compound Name4-(1-oxopropan-2-yloxy)butyl sulfite
PubChem CID175026692
Molecular FormulaC7H13O5S-
Molecular Weight209.24 g/mol
Exact Mass209.05
IUPAC Name4-(1-oxopropan-2-yloxy)butyl sulfite
SMILESCC(C=O)OCCCCOS(=O)[O-]
InChIInChI=1S/C7H14O5S/c1-7(6-8)11-4-2-3-5-12-13(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1
InChIKeyUCLLHTLBTHMDQC-UHFFFAOYSA-M
XLogP0.18
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;octyl sulfite
CID 159287523
methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate
CID 139403521
4-dimethylsilylbutyl sulfite
CID 123590265
potassium;hydride;octyl sulfite
CID 174439661
5-aminopentyl sulfite
CID 57200749
3-(methylamino)propyl sulfite
CID 57067037
N,N-dimethylmethanamine;pent-4-enyl sulfite
CID 174898372
potassium 3-chloropropyl sulfite
CID 174658395
2-methoxyethyl sulfite
CID 54514151
bis(ethane-1,2-diol);2-hydroxyethyl sulfite
CID 174827171
sodium;acetonitrile;heptyl sulfite;hydride
CID 174796778
3-pyrrolidin-1-ylpropyl sulfite
CID 174785148

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxopropan-2-yloxy)butyl sulfite?
The IUPAC name of 4-(1-oxopropan-2-yloxy)butyl sulfite (CID 175026692) is 4-(1-oxopropan-2-yloxy)butyl sulfite.
What is the SMILES notation for 4-(1-oxopropan-2-yloxy)butyl sulfite?
The canonical SMILES for 4-(1-oxopropan-2-yloxy)butyl sulfite is CC(C=O)OCCCCOS(=O)[O-].
What is the InChIKey of 4-(1-oxopropan-2-yloxy)butyl sulfite?
The InChIKey is UCLLHTLBTHMDQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O5S/c1-7(6-8)11-4-2-3-5-12-13(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1.
What are the key properties of 4-(1-oxopropan-2-yloxy)butyl sulfite?
4-(1-oxopropan-2-yloxy)butyl sulfite has a molecular weight of 209.24 g/mol, XLogP of 0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxopropan-2-yloxy)butyl sulfite is sourced from PubChem (CID 175026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).