Basic information
- CAS
51285-58-6- Standard SMILES
CC(C)(C)S(=O)(=O)c1ccsc1C(=O)O- InChIKey
NCTHNAUFIOOQAK-UHFFFAOYSA-N- Molecular formula
- C9H12O4S2
- Average molar mass
- 248.3 g/mol
- Monoisotopic mass
- 248.01770121
Names & identifiers
- Preferred name
- 3-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid
- IUPAC
- 3-tert-butylsulfonylthiophene-2-carboxylic acid
- English name
- 3-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid
- Molecular formula
- C9H12O4S2
- Molecular weight
- 248.32
Names & synonyms
51285-58-63-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acidDTXSID20354350RefChem:273805DTXCID903054103-(tert-Butylsulfonyl)thiophene-2-carboxylic acid3-tert-butylsulfonylthiophene-2-carboxylic acid3-(2-methylpropane-2-sulfonyl)thiophene-2-carboxylic acidHMS2533A22SMR000171543MLS000554520CHEMBL1413897
Show more names
2-Thiophenecarboxylic acid, 3-[(1,1-dimethylethyl)sulfonyl]-
SCHEMBL17908025BCA28558AKOS0006641493-t-butylsulfonyl-2-thiophenecarboxylic acidEU-0068808ST500032243-(tert-Butylsulfonyl)thiophene-2-carboxylicacid
Database identifiers
- CAS
51285-58-6- PubChem CID
- 769986
- DTXSID
DTXSID20354350- ChEMBL
CHEMBL1413897
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- Hazard Codes
- Xi
- 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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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