2-(3-methylpentoxy)-2-oxoethanesulfinic acid

C8H16O4S — CID 91116076

IUPAC2-(3-methylpentoxy)-2-oxoethanesulfinic acid
SMILESCCC(C)CCOC(=O)CS(=O)O
InChIInChI=1S/C8H16O4S/c1-3-7(2)4-5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyKGPMGEJRKAJJKH-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.19
Rot. Bonds6

About 2-(3-methylpentoxy)-2-oxoethanesulfinic acid

2-(3-methylpentoxy)-2-oxoethanesulfinic acid (PubChem CID 91116076) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(3-methylpentoxy)-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name2-(3-methylpentoxy)-2-oxoethanesulfinic acid
PubChem CID91116076
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-(3-methylpentoxy)-2-oxoethanesulfinic acid
SMILESCCC(C)CCOC(=O)CS(=O)O
InChIInChI=1S/C8H16O4S/c1-3-7(2)4-5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyKGPMGEJRKAJJKH-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylpentoxy)-2-oxoethanesulfinate
CID 91116075
bis(3-methylpentyl) pentanedioate
CID 91706840
3-methylpentyl 2-methylbutanoate
CID 3019319
3-methylpentyl dodecanoate
CID 102295141
3-O-(3-methylpentyl) 1-O-undecyl propanedioate
CID 91698755
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
[(3S)-3-methylpentyl] prop-2-ynoate
CID 101053200
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate
CID 91698746
bis(3-methylpentoxy)-oxophosphanium
CID 174765578

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentoxy)-2-oxoethanesulfinic acid?
The IUPAC name of 2-(3-methylpentoxy)-2-oxoethanesulfinic acid (CID 91116076) is 2-(3-methylpentoxy)-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-(3-methylpentoxy)-2-oxoethanesulfinic acid?
The canonical SMILES for 2-(3-methylpentoxy)-2-oxoethanesulfinic acid is CCC(C)CCOC(=O)CS(=O)O.
What is the InChIKey of 2-(3-methylpentoxy)-2-oxoethanesulfinic acid?
The InChIKey is KGPMGEJRKAJJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-7(2)4-5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-methylpentoxy)-2-oxoethanesulfinic acid?
2-(3-methylpentoxy)-2-oxoethanesulfinic acid has a molecular weight of 208.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentoxy)-2-oxoethanesulfinic acid is sourced from PubChem (CID 91116076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).