Basic information
- CAS
6375-00-4- Standard SMILES
COc1ccc(S(=O)(=O)O)cc1NC(=O)CC(C)=O- InChIKey
ODRQFTFZXVRPDA-UHFFFAOYSA-N- Molecular formula
- C11H13NO6S
- Average molar mass
- 287.29 g/mol
- Monoisotopic mass
- 287.04635831
Overview
See other relationships...
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 3-((1,3-dioxobutyl)amino)-4-methoxy-
- IUPAC
- 4-methoxy-3-(3-oxobutanoylamino)benzenesulfonic acid
- English name
- 4-methoxy-2-(3-oxobutanamido)benzenesulfonic acid
- Molecular formula
- C11H13NO6S
- Molecular weight
- 287.29
Names & synonyms
6375-00-4Benzenesulfonic acid, 3-[(1,3-dioxobutyl)amino]-4-methoxy-DTXSID60642923-Acetoacetamido-4-methoxybenzenesulfonic acidBenzenesulfonic acid, 3-((1,3-dioxobutyl)amino)-4-methoxy-RefChem:564254DTXCID3044097613-367-24-methoxy-3-(3-oxobutanoylamino)benzenesulfonic acid68030-79-54-Methoxy-3-(3-oxobutanamido)benzene-1-sulfonic acidSCHEMBL7065416
Show more names
4-methoxy-2-(3-oxobutanamido)benzenesulfonic acid3-[(1,3-Dioxobutyl)amino]-4-methoxybenzenesulfonic acid
SCHEMBL7065421ODRQFTFZXVRPDA-UHFFFAOYSA-NNS00005152
Database identifiers
- CAS
6375-00-4- PubChem CID
- 80772
- DTXSID
DTXSID6064292- EC Number
- 613-367-2
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Density
- 1.44 · 1.440±0.06 g/cm3(Predicted)
- pka
- -1.22 · -1.22±0.50(Predicted)
- EPA Substance Registry System
- 3 · Benzenesulfonic acid, 3-[(1,3-dioxobutyl)amino]-4-methoxy- (6375-00-4)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 3-[(1,3-dioxobutyl)amino]-4-methoxy-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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