5-(Ethylsulfonyl)-2-methoxybenzoic acid
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Basic information
- CAS
4840-63-5- Standard SMILES
CCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1- InChIKey
NBFYWQQYIJTQQV-UHFFFAOYSA-N- Molecular formula
- C10H12O5S
- Average molar mass
- 244.27 g/mol
- Monoisotopic mass
- 244.04054465
Names & identifiers
- Preferred name
- 5-(Ethylsulfonyl)-2-methoxybenzoic acid
- IUPAC
- 5-ethylsulfonyl-2-methoxybenzoic acid
- English name
- 2-Methoxy-5-(ethylsulfonyl)benzoic acid
- Molecular formula
- C10H12O5S
- Molecular weight
- 244.26
Names & synonyms
4840-63-55-(ethylsulfonyl)-2-methoxybenzoic acid5-Ethylsulfonyl-2-methoxy-benzoic acid5-(Ethylsulphonyl)-o-anisic acid2-METHOXY-5-(ETHYLSULFONYL)BENZOIC ACID5-ethylsulfonyl-2-methoxybenzoic acid2-Methoxyl-5-Ethylsulfonylbenzoic Acid5-(ethanesulfonyl)-2-methoxybenzoic acidMFCD01317546Benzoic acid, 5-(ethylsulfonyl)-2-methoxy-EINECS 225-426-6SCHEMBL8544664
Show more names
5-(Ethylsulfonyl)-o-anisic acidSulpiride 82-METHOXY-5-VINYLSULPHONEBENZOIC ACIDMETHYL 5-(ETHYLSULPHONYL)-2-METHOXYBENZOATE5-(ETHYLSULFONYL )-2-METHOXY BENZOIC ACID (SULTOPRIDE)
DTXSID109640633-ethylsulfonyl-6-methoxybenzoic acidAKOS0093086445-(ethylsulfonyl)-2-methoxybenzoicacidAS-65543SY034149CS-0040601NS00045711
Database identifiers
- CAS
4840-63-5- PubChem CID
- 78556
- DTXSID
DTXSID10964063- EC Number
- 225-426-6
- Nikkaji
- J262.486I
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Melting point
- 124 · 124.0-125.5 °C
- Boiling point
- 470.7 · 470.7±45.0 °C(Predicted)
- Density
- 1.325 · 1.325±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.43 · 3.43±0.10(Predicted)
- CAS DataBase Reference
- 4840 · 4840-63-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
2 records
Compound notes
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