2,3,3-Trimethyl-5-(phenylsulfonyl)-3H-indole
Basic information
- CAS
55203-59-3- Standard SMILES
CC1=Nc2ccc(S(=O)(=O)c3ccccc3)cc2C1(C)C- InChIKey
XMZRGAIXGAXJBU-UHFFFAOYSA-N- Molecular formula
- C17H17NO2S
- Average molar mass
- 299.4 g/mol
- Monoisotopic mass
- 299.09799996
Names & identifiers
- Preferred name
- 2,3,3-Trimethyl-5-(phenylsulfonyl)-3H-indole
- IUPAC
- 5-(benzenesulfonyl)-2,3,3-trimethylindole
- English name
- 2,3,3-trimethyl-5-(phenylsulphonyl)-3H-indole
- Molecular formula
- C17H17NO2S
- Molecular weight
- 299.39
Names & synonyms
2,3,3-Trimethyl-5-(phenylsulfonyl)-3H-indole55203-59-3EINECS 259-529-23H-Indole, 2,3,3-trimethyl-5-(phenylsulfonyl)-85I8FP2ASBUNII-85I8FP2ASBDTXSID90690032,3,3-Trimethyl-5-(phenylsulfonyl)indolenineRefChem:81192DTXCID0041850259-529-25-(benzenesulfonyl)-2,3,3-trimethyl-3H-indole
Show more names
2,3,3-Trimethyl-5-(phenylsulphonyl)-3H-indoleSCHEMBL7132742XMZRGAIXGAXJBU-UHFFFAOYSA-NDB-302146NS00058126
Database identifiers
- CAS
55203-59-3- PubChem CID
- 108685
- DTXSID
DTXSID9069003- UNII
- 85I8FP2ASB
- EC Number
- 259-529-2
- Nikkaji
- J266.939K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 54.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 523
Physicochemical properties
- Boiling point
- 466.5 · 466.5±45.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 4.49 · 4.49±0.40(Predicted)
- FDA UNII
- 85 I8FP2ASB · 85I8FP2ASB
- EPA Substance Registry System
- 3 H-Indole, · 3H-Indole, 2,3,3-trimethyl-5-(phenylsulfonyl)- (55203-59-3)
- 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 Information3H-Indole, 2,3,3-trimethyl-5-(phenylsulfonyl)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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