2-(4-methoxycarbonylphenyl)ethanesulfonic acid

C10H12O5S — CID 46835733

IUPAC2-(4-methoxycarbonylphenyl)ethanesulfonic acid
SMILESCOC(=O)c1ccc(CCS(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-15-10(11)9-4-2-8(3-5-9)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyKZCNJEQIFKJGQG-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.90
Rot. Bonds4

About 2-(4-methoxycarbonylphenyl)ethanesulfonic acid

2-(4-methoxycarbonylphenyl)ethanesulfonic acid (PubChem CID 46835733) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(4-methoxycarbonylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonylphenyl)ethanesulfonic acid
PubChem CID46835733
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-(4-methoxycarbonylphenyl)ethanesulfonic acid
SMILESCOC(=O)c1ccc(CCS(=O)(=O)O)cc1
InChIInChI=1S/C10H12O5S/c1-15-10(11)9-4-2-8(3-5-9)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyKZCNJEQIFKJGQG-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonylphenyl)ethanesulfonic acid?
The IUPAC name of 2-(4-methoxycarbonylphenyl)ethanesulfonic acid (CID 46835733) is 2-(4-methoxycarbonylphenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-methoxycarbonylphenyl)ethanesulfonic acid?
The canonical SMILES for 2-(4-methoxycarbonylphenyl)ethanesulfonic acid is COC(=O)c1ccc(CCS(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-methoxycarbonylphenyl)ethanesulfonic acid?
The InChIKey is KZCNJEQIFKJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-15-10(11)9-4-2-8(3-5-9)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14).
What are the key properties of 2-(4-methoxycarbonylphenyl)ethanesulfonic acid?
2-(4-methoxycarbonylphenyl)ethanesulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonylphenyl)ethanesulfonic acid is sourced from PubChem (CID 46835733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).