[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid

C13H13BFNO4S — CID 169371654

IUPAC[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C13H13BFNO4S/c1-9-2-4-13(5-3-9)21(19,20)16-12-7-10(14(17)18)6-11(15)8-12/h2-8,16-18H,1H3
InChIKeyWPSHPRQOCMXKQY-UHFFFAOYSA-N
MW309.13 g/mol
LogP0.61
Rot. Bonds4

About [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid

[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid (PubChem CID 169371654) has the molecular formula C13H13BFNO4S and a molecular weight of 309.13 g/mol. Its IUPAC name is [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
PubChem CID169371654
Molecular FormulaC13H13BFNO4S
Molecular Weight309.13 g/mol
Exact Mass309.06
IUPAC Name[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C13H13BFNO4S/c1-9-2-4-13(5-3-9)21(19,20)16-12-7-10(14(17)18)6-11(15)8-12/h2-8,16-18H,1H3
InChIKeyWPSHPRQOCMXKQY-UHFFFAOYSA-N
XLogP0.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371107
N-[4-[(3-fluoro-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 97030412
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
N-(3-fluorophenyl)-4-[4-(4-methylphenyl)sulfonylphenyl]benzenesulfonamide
CID 25037271
N-[4-(3-fluoroanilino)phenyl]-4-methylbenzenesulfonamide
CID 112988985
N-(7-fluoronaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 132500915
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 79044434
4-(1-aminoethyl)-N-(3-fluoro-5-methylphenyl)benzenesulfonamide
CID 79044635
[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169370367
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593
3-chloro-N-(3,5-difluorophenyl)-4-methylbenzenesulfonamide
CID 47309744

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid (CID 169371654) is [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid is Cc1ccc(S(=O)(=O)Nc2cc(F)cc(B(O)O)c2)cc1.
What is the InChIKey of [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
The InChIKey is WPSHPRQOCMXKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BFNO4S/c1-9-2-4-13(5-3-9)21(19,20)16-12-7-10(14(17)18)6-11(15)8-12/h2-8,16-18H,1H3.
What are the key properties of [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid?
[3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid has a molecular weight of 309.13 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 169371654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).