(1r,4r)-4-(2-methylpropane-2-sulfonamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 52878
• Molecular Formular: C11H21NO4S
• Molecular Mass: 263.35374
• Monoisotopic Mass: 263.11912916
• SMILES: [C@H]1(CC[C@H](CC1)C(=O)O)NS(=O)(=O)C(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)NS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C11H21NO4S/c1-11(2,3)17(15,16)12-9-6-4-8(5-7-9)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8-,9-
• InChIKey: YGQHGJMTFCIGEP-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(2-methylpropane-2-sulfonamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-(2-methylpropane-2-sulfonamido)cyclohexane-1-carboxylic acid
• Synonyms: (1R,4R)-4-(1,1-Dimethylethylsulfonamido)-cyclohexanecarboxylic acid

Database IDs

• CAS Number: 342578-12-5
• MDL Number: MFCD17011838
• PubChem SID: 162057641
• PubChem CID: 11842642

CALCULATED PROPERTIES

• Acid pKa: 4.2075834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09054243
• LogD (pH = 7.4): -1.8073252
• Log P: 1.2209688
• Molar Refractivity: 64.3947 cm^3
• Polarizability: 26.16987 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%