4-(2-methylpentoxy)-4-oxobutane-1-sulfinate

C10H19O4S- — CID 90716996

IUPAC4-(2-methylpentoxy)-4-oxobutane-1-sulfinate
SMILESCCCC(C)COC(=O)CCCS(=O)[O-]
InChIInChI=1S/C10H20O4S/c1-3-5-9(2)8-14-10(11)6-4-7-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)/p-1
InChIKeyHKPHWQKEFHZIFH-UHFFFAOYSA-M
MW235.32 g/mol
LogP1.63
Rot. Bonds8

About 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate

4-(2-methylpentoxy)-4-oxobutane-1-sulfinate (PubChem CID 90716996) has the molecular formula C10H19O4S- and a molecular weight of 235.32 g/mol. Its IUPAC name is 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate.

Molecular Properties

Compound Name4-(2-methylpentoxy)-4-oxobutane-1-sulfinate
PubChem CID90716996
Molecular FormulaC10H19O4S-
Molecular Weight235.32 g/mol
Exact Mass235.10
IUPAC Name4-(2-methylpentoxy)-4-oxobutane-1-sulfinate
SMILESCCCC(C)COC(=O)CCCS(=O)[O-]
InChIInChI=1S/C10H20O4S/c1-3-5-9(2)8-14-10(11)6-4-7-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)/p-1
InChIKeyHKPHWQKEFHZIFH-UHFFFAOYSA-M
XLogP1.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate?
The IUPAC name of 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate (CID 90716996) is 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate.
What is the SMILES notation for 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate?
The canonical SMILES for 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate is CCCC(C)COC(=O)CCCS(=O)[O-].
What is the InChIKey of 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate?
The InChIKey is HKPHWQKEFHZIFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O4S/c1-3-5-9(2)8-14-10(11)6-4-7-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate?
4-(2-methylpentoxy)-4-oxobutane-1-sulfinate has a molecular weight of 235.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpentoxy)-4-oxobutane-1-sulfinate is sourced from PubChem (CID 90716996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).