4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide

C9H10F3NO3S — CID 100945904

IUPAC4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO3S/c1-6-2-4-7(5-3-6)17(15,16)13-8(14)9(10,11)12/h2-5,8,13-14H,1H3
InChIKeySYPQVSPNTIIDBQ-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.15
Rot. Bonds3

About 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide

4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide (PubChem CID 100945904) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide
PubChem CID100945904
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO3S/c1-6-2-4-7(5-3-6)17(15,16)13-8(14)9(10,11)12/h2-5,8,13-14H,1H3
InChIKeySYPQVSPNTIIDBQ-UHFFFAOYSA-N
XLogP1.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide (CID 100945904) is 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(O)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide?
The InChIKey is SYPQVSPNTIIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c1-6-2-4-7(5-3-6)17(15,16)13-8(14)9(10,11)12/h2-5,8,13-14H,1H3.
What are the key properties of 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide?
4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide has a molecular weight of 269.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,2,2-trifluoro-1-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 100945904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).