2-formylbenzenesulfonic acid

C7H6O4S — CID 7049

IUPAC2-formylbenzenesulfonic acid
SMILESO=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)
InChIKeySHHKMWMIKILKQW-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.75
Rot. Bonds2

About 2-formylbenzenesulfonic acid

2-formylbenzenesulfonic acid (PubChem CID 7049) has the molecular formula C7H6O4S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-formylbenzenesulfonic acid.

Molecular Properties

Compound Name2-formylbenzenesulfonic acid
PubChem CID7049
Molecular FormulaC7H6O4S
Molecular Weight186.19 g/mol
Exact Mass186.00
IUPAC Name2-formylbenzenesulfonic acid
SMILESO=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11)
InChIKeySHHKMWMIKILKQW-UHFFFAOYSA-N
XLogP0.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium o-formylbenzenesulfonate
CID 3794540
1,3-Benzenedisulfonic acid, 4-formyl-, sodium salt (1:2)
CID 169512
1,3-Benzenedisulfonic acid, 4-formyl-
CID 66614
2-(Phenylsulfonyl)benzaldehyde
CID 640916
4-Formylbenzenesulfonic acid
CID 79325
2-Methylsulfonylbenzaldehyde
CID 220377
4-Formylbenzene-1-sulfonyl chloride
CID 2759210
4-Formylbenzenesulfonate
CID 9543138
1lambda~6~,2-Benzodithiole-1,1,3-trione
CID 3009847
o-Formylbenzenesulfonyl chloride
CID 30723
4-Sulfamoylbenzaldehyde
CID 151088
3-Formylbenzene-1-sulfonamide
CID 18461734

Frequently Asked Questions

What is the IUPAC name of 2-formylbenzenesulfonic acid?
The IUPAC name of 2-formylbenzenesulfonic acid (CID 7049) is 2-formylbenzenesulfonic acid.
What is the SMILES notation for 2-formylbenzenesulfonic acid?
The canonical SMILES for 2-formylbenzenesulfonic acid is O=Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-formylbenzenesulfonic acid?
The InChIKey is SHHKMWMIKILKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-5H,(H,9,10,11).
What are the key properties of 2-formylbenzenesulfonic acid?
2-formylbenzenesulfonic acid has a molecular weight of 186.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbenzenesulfonic acid is sourced from PubChem (CID 7049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).