sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid

C14H12ClF5NNaO6S3 — CID 87610651

IUPACsodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid
SMILESO=S(=O)(O)O.[CH2-]C(NS(=O)(=O)c1ccc(Cl)s1)C(c1cc(F)cc(F)c1)C(F)(F)F.[Na+]
InChIInChI=1S/C14H10ClF5NO2S2.Na.H2O4S/c1-7(21-25(22,23)12-3-2-11(15)24-12)13(14(18,19)20)8-4-9(16)6-10(17)5-8;;1-5(2,3)4/h2-7,13,21H,1H2;;(H2,1,2,3,4)/q-1;+1;
InChIKeyBBVZZFWVMAYBOT-UHFFFAOYSA-N
MW539.89 g/mol
LogP0.86
Rot. Bonds5

About sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid

sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid (PubChem CID 87610651) has the molecular formula C14H12ClF5NNaO6S3 and a molecular weight of 539.89 g/mol. Its IUPAC name is sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid.

Molecular Properties

Compound Namesodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid
PubChem CID87610651
Molecular FormulaC14H12ClF5NNaO6S3
Molecular Weight539.89 g/mol
Exact Mass538.93
IUPAC Namesodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid
SMILESO=S(=O)(O)O.[CH2-]C(NS(=O)(=O)c1ccc(Cl)s1)C(c1cc(F)cc(F)c1)C(F)(F)F.[Na+]
InChIInChI=1S/C14H10ClF5NO2S2.Na.H2O4S/c1-7(21-25(22,23)12-3-2-11(15)24-12)13(14(18,19)20)8-4-9(16)6-10(17)5-8;;1-5(2,3)4/h2-7,13,21H,1H2;;(H2,1,2,3,4)/q-1;+1;
InChIKeyBBVZZFWVMAYBOT-UHFFFAOYSA-N
XLogP0.86
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.89
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid?
The IUPAC name of sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid (CID 87610651) is sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid.
What is the SMILES notation for sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid?
The canonical SMILES for sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid is O=S(=O)(O)O.[CH2-]C(NS(=O)(=O)c1ccc(Cl)s1)C(c1cc(F)cc(F)c1)C(F)(F)F.[Na+].
What is the InChIKey of sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid?
The InChIKey is BBVZZFWVMAYBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF5NO2S2.Na.H2O4S/c1-7(21-25(22,23)12-3-2-11(15)24-12)13(14(18,19)20)8-4-9(16)6-10(17)5-8;;1-5(2,3)4/h2-7,13,21H,1H2;;(H2,1,2,3,4)/q-1;+1;.
What are the key properties of sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid?
sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid has a molecular weight of 539.89 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-chloro-N-[3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-2-yl]thiophene-2-sulfonamide;sulfuric acid is sourced from PubChem (CID 87610651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).