5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline

C18H18ClF5N2O3S2 — CID 87282929

IUPAC5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCC(=O)Nc1cc(S(=O)(=O)Cl)c(C)cc1F.Cc1cc(F)c(N)cc1SCC(F)(F)F
InChIInChI=1S/C9H9ClFNO3S.C9H9F4NS/c1-5-3-7(11)8(12-6(2)13)4-9(5)16(10,14)15;1-5-2-6(10)7(14)3-8(5)15-4-9(11,12)13/h3-4H,1-2H3,(H,12,13);2-3H,4,14H2,1H3
InChIKeyLXQALKKRURLJEY-UHFFFAOYSA-N
MW504.93 g/mol
LogP5.39
Rot. Bonds4

About 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline

5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 87282929) has the molecular formula C18H18ClF5N2O3S2 and a molecular weight of 504.93 g/mol. Its IUPAC name is 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound Name5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID87282929
Molecular FormulaC18H18ClF5N2O3S2
Molecular Weight504.93 g/mol
Exact Mass504.04
IUPAC Name5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESCC(=O)Nc1cc(S(=O)(=O)Cl)c(C)cc1F.Cc1cc(F)c(N)cc1SCC(F)(F)F
InChIInChI=1S/C9H9ClFNO3S.C9H9F4NS/c1-5-3-7(11)8(12-6(2)13)4-9(5)16(10,14)15;1-5-2-6(10)7(14)3-8(5)15-4-9(11,12)13/h3-4H,1-2H3,(H,12,13);2-3H,4,14H2,1H3
InChIKeyLXQALKKRURLJEY-UHFFFAOYSA-N
XLogP5.39
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline (CID 87282929) is 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline is CC(=O)Nc1cc(S(=O)(=O)Cl)c(C)cc1F.Cc1cc(F)c(N)cc1SCC(F)(F)F.
What is the InChIKey of 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is LXQALKKRURLJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO3S.C9H9F4NS/c1-5-3-7(11)8(12-6(2)13)4-9(5)16(10,14)15;1-5-2-6(10)7(14)3-8(5)15-4-9(11,12)13/h3-4H,1-2H3,(H,12,13);2-3H,4,14H2,1H3.
What are the key properties of 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline?
5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 504.93 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-fluoro-2-methylbenzenesulfonyl chloride;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 87282929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).