4-(Butane-1-sulfonyl)benzoic acid
Basic information
- CAS
100059-51-6- Standard SMILES
CCCCS(=O)(=O)c1ccc(C(=O)O)cc1- InChIKey
ZBKOZGCANJUKEY-UHFFFAOYSA-N- Molecular formula
- C11H14O4S
- Average molar mass
- 242.29 g/mol
- Monoisotopic mass
- 242.0612801
Names & identifiers
- Preferred name
- 4-(Butane-1-sulfonyl)benzoic acid
- IUPAC
- 4-butylsulfonylbenzoic acid
- English name
- 4-(butylsulfonyl)benzoic acid
- Molecular formula
- C11H14O4S
- Molecular weight
- 242.29
Names & synonyms
4-(butane-1-sulfonyl)benzoic acid100059-51-64-butylsulfonylbenzoic AcidBenzoic acid, 4-(butylsulfonyl)-MFCD099358624-(butylsulfonyl)benzoic acidDTXSID601428944-(butane-1-sulfonyl)benzoicacidAEA05951AKOS000178372SY163412EN300-181808
Show more names
G19329A1-05448
Database identifiers
- CAS
100059-51-6- PubChem CID
- 180763
- DTXSID
DTXSID60142894- EC Number
- 186-371-0
- Nikkaji
- J416.782A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 320
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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