5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid

C12H16O4S — CID 165449244

IUPAC5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid
SMILESCc1ccc(OCC2CCCO2)c(S(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-9-4-5-11(12(7-9)17(13)14)16-8-10-3-2-6-15-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyGQMWTYLZIVYSPS-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.13
Rot. Bonds4

About 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid

5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid (PubChem CID 165449244) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid.

Molecular Properties

Compound Name5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid
PubChem CID165449244
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid
SMILESCc1ccc(OCC2CCCO2)c(S(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-9-4-5-11(12(7-9)17(13)14)16-8-10-3-2-6-15-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyGQMWTYLZIVYSPS-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.13
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-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 55200916
(1R)-1-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 78947367
potassium trifluoro-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676205
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
CID 43591843
N'-hydroxy-4-methyl-2-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 62308507
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339664
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid?
The IUPAC name of 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid (CID 165449244) is 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid.
What is the SMILES notation for 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid?
The canonical SMILES for 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid is Cc1ccc(OCC2CCCO2)c(S(=O)O)c1.
What is the InChIKey of 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid?
The InChIKey is GQMWTYLZIVYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-4-5-11(12(7-9)17(13)14)16-8-10-3-2-6-15-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,13,14).
What are the key properties of 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid?
5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid has a molecular weight of 256.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid is sourced from PubChem (CID 165449244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).