sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid

C11H11ClF6NNaO6S2 — CID 87609755

IUPACsodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid
SMILESO=S(=O)(O)O.[CH2-][C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H9ClF6NO2S.Na.H2O4S/c1-6(9(10(13,14)15)11(16,17)18)19-22(20,21)8-4-2-7(12)3-5-8;;1-5(2,3)4/h2-6,9,19H,1H2;;(H2,1,2,3,4)/q-1;+1;/t6-;;/m1../s1
InChIKeyMZNMHJFVBGNTTH-QYCVXMPOSA-N
MW489.78 g/mol
LogP-0.09
Rot. Bonds4

About sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid

sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid (PubChem CID 87609755) has the molecular formula C11H11ClF6NNaO6S2 and a molecular weight of 489.78 g/mol. Its IUPAC name is sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid.

Molecular Properties

Compound Namesodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid
PubChem CID87609755
Molecular FormulaC11H11ClF6NNaO6S2
Molecular Weight489.78 g/mol
Exact Mass488.95
IUPAC Namesodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid
SMILESO=S(=O)(O)O.[CH2-][C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C11H9ClF6NO2S.Na.H2O4S/c1-6(9(10(13,14)15)11(16,17)18)19-22(20,21)8-4-2-7(12)3-5-8;;1-5(2,3)4/h2-6,9,19H,1H2;;(H2,1,2,3,4)/q-1;+1;/t6-;;/m1../s1
InChIKeyMZNMHJFVBGNTTH-QYCVXMPOSA-N
XLogP-0.09
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.78
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide
CID 3745238
4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide
CID 59000938
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350
3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550

Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid?
The IUPAC name of sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid (CID 87609755) is sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid.
What is the SMILES notation for sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid?
The canonical SMILES for sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid is O=S(=O)(O)O.[CH2-][C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid?
The InChIKey is MZNMHJFVBGNTTH-QYCVXMPOSA-N. The full InChI is InChI=1S/C11H9ClF6NO2S.Na.H2O4S/c1-6(9(10(13,14)15)11(16,17)18)19-22(20,21)8-4-2-7(12)3-5-8;;1-5(2,3)4/h2-6,9,19H,1H2;;(H2,1,2,3,4)/q-1;+1;/t6-;;/m1../s1.
What are the key properties of sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid?
sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid has a molecular weight of 489.78 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid is sourced from PubChem (CID 87609755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).