(2-formylphenyl) ethanesulfonate

C9H10O4S — CID 142982567

IUPAC(2-formylphenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1C=O
InChIInChI=1S/C9H10O4S/c1-2-14(11,12)13-9-6-4-3-5-8(9)7-10/h3-7H,2H2,1H3
InChIKeySOTIYOHZWOZTNQ-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.23
Rot. Bonds4

About (2-formylphenyl) ethanesulfonate

(2-formylphenyl) ethanesulfonate (PubChem CID 142982567) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is (2-formylphenyl) ethanesulfonate.

Molecular Properties

Compound Name(2-formylphenyl) ethanesulfonate
PubChem CID142982567
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name(2-formylphenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1C=O
InChIInChI=1S/C9H10O4S/c1-2-14(11,12)13-9-6-4-3-5-8(9)7-10/h3-7H,2H2,1H3
InChIKeySOTIYOHZWOZTNQ-UHFFFAOYSA-N
XLogP1.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-formylphenyl) ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethylphenyl) ethanesulfonate
CID 141068945
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
(2-formylphenyl) 4-fluorobenzenesulfonate
CID 14188802
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-methylperoxybenzaldehyde
CID 23505479
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
2-(4-ethylphenoxy)benzaldehyde
CID 29041486
3-(2-formylphenoxy)propane-1-sulfonic acid
CID 14946404
butane-1,4-diamine;2-ethylperoxybenzaldehyde
CID 175027682
(2-formylphenyl) 2-propoxybenzoate
CID 23011742
(2-formylphenyl) 3-methylpentanoate
CID 145320755
2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) ethanesulfonate?
The IUPAC name of (2-formylphenyl) ethanesulfonate (CID 142982567) is (2-formylphenyl) ethanesulfonate.
What is the SMILES notation for (2-formylphenyl) ethanesulfonate?
The canonical SMILES for (2-formylphenyl) ethanesulfonate is CCS(=O)(=O)Oc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl) ethanesulfonate?
The InChIKey is SOTIYOHZWOZTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-2-14(11,12)13-9-6-4-3-5-8(9)7-10/h3-7H,2H2,1H3.
What are the key properties of (2-formylphenyl) ethanesulfonate?
(2-formylphenyl) ethanesulfonate has a molecular weight of 214.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) ethanesulfonate is sourced from PubChem (CID 142982567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).