2-(2-methylpentoxy)-2-oxoethanesulfinate

C8H15O4S- — CID 91200813

IUPAC2-(2-methylpentoxy)-2-oxoethanesulfinate
SMILESCCCC(C)COC(=O)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-4-7(2)5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyPNOBMFLOGXNPOC-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.84
Rot. Bonds6

About 2-(2-methylpentoxy)-2-oxoethanesulfinate

2-(2-methylpentoxy)-2-oxoethanesulfinate (PubChem CID 91200813) has the molecular formula C8H15O4S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(2-methylpentoxy)-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-(2-methylpentoxy)-2-oxoethanesulfinate
PubChem CID91200813
Molecular FormulaC8H15O4S-
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name2-(2-methylpentoxy)-2-oxoethanesulfinate
SMILESCCCC(C)COC(=O)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-4-7(2)5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyPNOBMFLOGXNPOC-UHFFFAOYSA-M
XLogP0.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid
CID 91216375
2-(3-methylpentoxy)-2-oxoethanesulfinate
CID 91116075
bis(2-methylpentyl) heptanedioate
CID 91718408
2-methylpentyl 2-aminopropanoate
CID 103284268
2-methylpentyl carbonofluoridate
CID 175528242
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
CID 91307633
2-methylpentyl 3-amino-2-methylpropanoate
CID 103284221
2-methylhexyl propanoate
CID 14933483
2-methylpentyl 2-(8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 103284259
4-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) butanedioate
CID 91701834
2-methylpentyl 2-(butan-2-ylamino)acetate
CID 103284244

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentoxy)-2-oxoethanesulfinate?
The IUPAC name of 2-(2-methylpentoxy)-2-oxoethanesulfinate (CID 91200813) is 2-(2-methylpentoxy)-2-oxoethanesulfinate.
What is the SMILES notation for 2-(2-methylpentoxy)-2-oxoethanesulfinate?
The canonical SMILES for 2-(2-methylpentoxy)-2-oxoethanesulfinate is CCCC(C)COC(=O)CS(=O)[O-].
What is the InChIKey of 2-(2-methylpentoxy)-2-oxoethanesulfinate?
The InChIKey is PNOBMFLOGXNPOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S/c1-3-4-7(2)5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 2-(2-methylpentoxy)-2-oxoethanesulfinate?
2-(2-methylpentoxy)-2-oxoethanesulfinate has a molecular weight of 207.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentoxy)-2-oxoethanesulfinate is sourced from PubChem (CID 91200813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).