2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid

C10H12O5S — CID 158070413

IUPAC2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
SMILESCc1cccc(COC(=O)CS(=O)(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-8-3-2-4-9(5-8)6-15-10(11)7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyQGPPRHZLOAEETJ-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.93
Rot. Bonds4

About 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid

2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 158070413) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
PubChem CID158070413
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
SMILESCc1cccc(COC(=O)CS(=O)(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-8-3-2-4-9(5-8)6-15-10(11)7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyQGPPRHZLOAEETJ-UHFFFAOYSA-N
XLogP0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(3-methylphenyl)methyl 3-cyanopropanoate
CID 94254861
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
(3-methylphenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061287
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(3-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327909
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879494
(3-methylphenyl)methyl N-methylethanimidate
CID 167446851

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid (CID 158070413) is 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid is Cc1cccc(COC(=O)CS(=O)(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is QGPPRHZLOAEETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-8-3-2-4-9(5-8)6-15-10(11)7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14).
What are the key properties of 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid?
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 158070413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).