5-(4-methylpentoxy)-5-oxopentane-1-sulfinate

C11H21O4S- — CID 91042585

IUPAC5-(4-methylpentoxy)-5-oxopentane-1-sulfinate
SMILESCC(C)CCCOC(=O)CCCCS(=O)[O-]
InChIInChI=1S/C11H22O4S/c1-10(2)6-5-8-15-11(12)7-3-4-9-16(13)14/h10H,3-9H2,1-2H3,(H,13,14)/p-1
InChIKeyAPVOGYGAIAXBTM-UHFFFAOYSA-M
MW249.35 g/mol
LogP2.02
Rot. Bonds9

About 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate

5-(4-methylpentoxy)-5-oxopentane-1-sulfinate (PubChem CID 91042585) has the molecular formula C11H21O4S- and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate.

Molecular Properties

Compound Name5-(4-methylpentoxy)-5-oxopentane-1-sulfinate
PubChem CID91042585
Molecular FormulaC11H21O4S-
Molecular Weight249.35 g/mol
Exact Mass249.12
IUPAC Name5-(4-methylpentoxy)-5-oxopentane-1-sulfinate
SMILESCC(C)CCCOC(=O)CCCCS(=O)[O-]
InChIInChI=1S/C11H22O4S/c1-10(2)6-5-8-15-11(12)7-3-4-9-16(13)14/h10H,3-9H2,1-2H3,(H,13,14)/p-1
InChIKeyAPVOGYGAIAXBTM-UHFFFAOYSA-M
XLogP2.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.02
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 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate?
The IUPAC name of 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate (CID 91042585) is 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate.
What is the SMILES notation for 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate?
The canonical SMILES for 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate is CC(C)CCCOC(=O)CCCCS(=O)[O-].
What is the InChIKey of 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate?
The InChIKey is APVOGYGAIAXBTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O4S/c1-10(2)6-5-8-15-11(12)7-3-4-9-16(13)14/h10H,3-9H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate?
5-(4-methylpentoxy)-5-oxopentane-1-sulfinate has a molecular weight of 249.35 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentoxy)-5-oxopentane-1-sulfinate is sourced from PubChem (CID 91042585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).