Basic information
- CAS
3937-99-3- Standard SMILES
COc1ccc(S(=O)(=O)CC(=O)O)cc1- InChIKey
ULPRUSMQMAGYSC-UHFFFAOYSA-N- Molecular formula
- C9H10O5S
- Average molar mass
- 230.24 g/mol
- Monoisotopic mass
- 230.02489459
Names & identifiers
- Preferred name
- (4-Methoxy-benzenesulfonyl)-acetic acid
- IUPAC
- 2-(4-methoxyphenyl)sulfonylacetic acid
- English name
- AKOS BBS-00002841
- Molecular formula
- C9H10O5S
- Molecular weight
- 230.24
Names & synonyms
3937-99-3(4-Methoxy-benzenesulfonyl)-acetic acidDTXSID80424649RefChem:208855DTXCID603754832-((4-methoxyphenyl)sulfonyl)acetic acid2-(4-methoxybenzenesulfonyl)acetic acid2-(4-methoxyphenyl)sulfonylacetic acidMFCD07364114AKOS BBS-000028412-[(4-methoxyphenyl)sulfonyl]acetic acidF2109-0030
Show more names
TIMTEC-BB SBB011610IFLAB-BB F2109-0030OTAVA-BB BB7119750085Acetic acid, 2-[(4-methoxyphenyl)sulfonyl]-
SCHEMBL4592282SMSSF-00453024-methoxybenzenesulphonyl acetic acidSBB011610AKOS0002712532-((4-methoxyphenyl)sulfonyl)aceticacid(4-Methoxybenzene-1-sulfonyl)acetic acidNS-02966
Database identifiers
- CAS
3937-99-3- PubChem CID
- 6496751
- DTXSID
DTXSID80424649- Nikkaji
- J765.253D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Boiling point
- 478.2 · 478.2±45.0 °C(Predicted)
- Density
- 1.384 · 1.384±0.06 g/cm3(Predicted)
- pka
- 2.59 · 2.59±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- HazardClass
- 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_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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