1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid

C9H18O4S — CID 91216375

IUPAC1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid
SMILESCCCC(C)COC(=O)C(C)S(=O)O
InChIInChI=1S/C9H18O4S/c1-4-5-7(2)6-13-9(10)8(3)14(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyQCGFBWDQAGWFTL-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.58
Rot. Bonds6

About 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid

1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid (PubChem CID 91216375) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid.

Molecular Properties

Compound Name1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid
PubChem CID91216375
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid
SMILESCCCC(C)COC(=O)C(C)S(=O)O
InChIInChI=1S/C9H18O4S/c1-4-5-7(2)6-13-9(10)8(3)14(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyQCGFBWDQAGWFTL-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.58
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-(2-methylpentoxy)-2-oxoethanesulfinate
CID 91200813
2-methylpentyl 2-aminopropanoate
CID 103284268
2-methylpentyl 3-amino-2-methylpropanoate
CID 103284221
2-methylpentyl carbonofluoridate
CID 175528242
2-methylpentyl 2-amino-3-methylpentanoate
CID 103284350
2-methylpentyl 4-amino-2-hydroxybutanoate
CID 107837690
2-methylpentyl (2R)-2-amino-4-methylpentanoate
CID 103284088
bis(2-methylpentyl) heptanedioate
CID 91718408
2-methylpentyl 2-hydroxy-2-methylpropanoate
CID 89018775
1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
CID 20625946
2-methylpentyl 2-amino-5-methoxypentanoate
CID 103284131
2-methylpentyl 2-(azetidin-3-yl)propanoate
CID 103284304

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid?
The IUPAC name of 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid (CID 91216375) is 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid.
What is the SMILES notation for 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid?
The canonical SMILES for 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid is CCCC(C)COC(=O)C(C)S(=O)O.
What is the InChIKey of 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid?
The InChIKey is QCGFBWDQAGWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-5-7(2)6-13-9(10)8(3)14(11)12/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid?
1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid has a molecular weight of 222.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentoxy)-1-oxopropane-2-sulfinic acid is sourced from PubChem (CID 91216375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).