2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid

C10H10O7S — CID 87430365

IUPAC2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
SMILESO=COCCOC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H10O7S/c11-7-16-5-6-17-10(12)8-3-1-2-4-9(8)18(13,14)15/h1-4,7H,5-6H2,(H,13,14,15)
InChIKeyUEHNBDDBCLCMAA-UHFFFAOYSA-N
MW274.25 g/mol
LogP0.26
Rot. Bonds6

About 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid

2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid (PubChem CID 87430365) has the molecular formula C10H10O7S and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
PubChem CID87430365
Molecular FormulaC10H10O7S
Molecular Weight274.25 g/mol
Exact Mass274.01
IUPAC Name2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
SMILESO=COCCOC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H10O7S/c11-7-16-5-6-17-10(12)8-3-1-2-4-9(8)18(13,14)15/h1-4,7H,5-6H2,(H,13,14,15)
InChIKeyUEHNBDDBCLCMAA-UHFFFAOYSA-N
XLogP0.26
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
CID 162261871
CID 162261871
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
2,3-bis(butoxycarbonyl)benzenesulfonic acid
CID 140519483
potassium 2-propoxycarbonylbenzenesulfonate
CID 87060428
diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane
CID 174842450
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426
decyl 2-sulfamoylbenzoate
CID 139665617

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid (CID 87430365) is 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid is O=COCCOC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid?
The InChIKey is UEHNBDDBCLCMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S/c11-7-16-5-6-17-10(12)8-3-1-2-4-9(8)18(13,14)15/h1-4,7H,5-6H2,(H,13,14,15).
What are the key properties of 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid?
2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid has a molecular weight of 274.25 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 87430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).