Basic information
- CAS
861207-56-9- Standard SMILES
CC(C)c1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1- InChIKey
ISMSMRLMDHRZHI-UHFFFAOYSA-N- Molecular formula
- C18H21NO4S
- Average molar mass
- 347.4 g/mol
Names & identifiers
- Preferred name
- 3-(4-Isopropylphenyl)-3-[(phenylsulfonyl)amino]propanoic acid
- IUPAC
- 3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
- English name
- 3-(4-Isopropylphenyl)-3-[(phenylsulfonyl)amino]propanoic acid
- Molecular formula
- C18H21NO4S
- Molecular weight
- 347.43
Names & synonyms
861207-56-93-(4-isopropylphenyl)-3-[(phenylsulfonyl)amino]propanoic acid3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic Acid3-benzenesulfonamido-3-[4-(propan-2-yl)phenyl]propanoic acidMFCD04124801AKOS0050841801X-0826SR-01000309033SR-01000309033-13-(benzenesulfonamido)-3-(4-isopropylphenyl)propanoic acid3-benzenesulfonamido-3-[4-(propan-2-yl)phenyl]propanoicacidBenzenepropanoic acid, 4-(1-methylethyl)-β-[(phenylsulfonyl)amino]-
Database identifiers
- CAS
861207-56-9
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 498
Physicochemical properties
- Boiling point
- 525.7 · 525.7±60.0 °C(Predicted)
- Density
- 1.244 · 1.244±0.06 g/cm3(Predicted)
- pka
- 4.13 · 4.13±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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