N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide

C9H12FNO5S2 — CID 64787480

IUPACN-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(O)cc1F
InChIInChI=1S/C9H12FNO5S2/c1-17(13,14)4-5-18(15,16)11-9-3-2-7(12)6-8(9)10/h2-3,6,11-12H,4-5H2,1H3
InChIKeyXQTFFAQDGGOWCZ-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.32
Rot. Bonds5

About N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide

N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide (PubChem CID 64787480) has the molecular formula C9H12FNO5S2 and a molecular weight of 297.33 g/mol. Its IUPAC name is N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
PubChem CID64787480
Molecular FormulaC9H12FNO5S2
Molecular Weight297.33 g/mol
Exact Mass297.01
IUPAC NameN-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(O)cc1F
InChIInChI=1S/C9H12FNO5S2/c1-17(13,14)4-5-18(15,16)11-9-3-2-7(12)6-8(9)10/h2-3,6,11-12H,4-5H2,1H3
InChIKeyXQTFFAQDGGOWCZ-UHFFFAOYSA-N
XLogP0.32
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-hydroxyphenyl)methanesulfonamide
CID 64786305
N-(2-fluoro-4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 64786303
N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide
CID 63245465
N-(4-chloro-2-fluorophenyl)propane-1-sulfonamide
CID 60640735
4,5-difluoro-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245135
3-hydroxy-4-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63244820
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
2-amino-N-(4-chloro-2-fluorophenyl)ethanesulfonamide
CID 61472414
N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 63245426
2-chloro-N-(4-hydroxy-2-methylphenyl)ethanesulfonamide
CID 107652044
N-(2-fluoro-4-hydroxyphenyl)-5-methylthiophene-2-sulfonamide
CID 64786506
5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245263

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide (CID 64787480) is N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(O)cc1F.
What is the InChIKey of N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is XQTFFAQDGGOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO5S2/c1-17(13,14)4-5-18(15,16)11-9-3-2-7(12)6-8(9)10/h2-3,6,11-12H,4-5H2,1H3.
What are the key properties of N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide?
N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 297.33 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 64787480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).