[4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate

C15H13F4NO5S2 — CID 169370771

IUPAC[4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(OS(=O)(=O)C(F)(F)F)c(C)cc2F)cc1
InChIInChI=1S/C15H13F4NO5S2/c1-9-3-5-11(6-4-9)26(21,22)20-13-8-14(10(2)7-12(13)16)25-27(23,24)15(17,18)19/h3-8,20H,1-2H3
InChIKeyLXVQDTXDOQVXJA-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.47
Rot. Bonds5

About [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate

[4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate (PubChem CID 169370771) has the molecular formula C15H13F4NO5S2 and a molecular weight of 427.40 g/mol. Its IUPAC name is [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
PubChem CID169370771
Molecular FormulaC15H13F4NO5S2
Molecular Weight427.40 g/mol
Exact Mass427.02
IUPAC Name[4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)(=O)Nc2cc(OS(=O)(=O)C(F)(F)F)c(C)cc2F)cc1
InChIInChI=1S/C15H13F4NO5S2/c1-9-3-5-11(6-4-9)26(21,22)20-13-8-14(10(2)7-12(13)16)25-27(23,24)15(17,18)19/h3-8,20H,1-2H3
InChIKeyLXVQDTXDOQVXJA-UHFFFAOYSA-N
XLogP3.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 838083
N-(3-hydroxy-4-methylphenyl)-4-phenylbenzenesulfonamide
CID 3548703
N-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3692443
n-(3-Methoxy-4-methylphenyl)benzenesulfonamide
CID 248885
N-(3-hydroxy-4-methylphenyl)-4-iodobenzenesulfonamide
CID 3777511
N-(3-hydroxy-2,4-dimethylphenyl)benzenesulfonamide
CID 44568854
N-(m-Hydroxyphenyl)-p-toluenesulphonamide
CID 77347
p-Toluenesulfonic acid 3-aminophenyl ester
CID 12636920
N-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 31809103
[2-Bromo-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
CID 135049797
[2-Ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
CID 135051801
3-methyl-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 5104117

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate (CID 169370771) is [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate is Cc1ccc(S(=O)(=O)Nc2cc(OS(=O)(=O)C(F)(F)F)c(C)cc2F)cc1.
What is the InChIKey of [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is LXVQDTXDOQVXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO5S2/c1-9-3-5-11(6-4-9)26(21,22)20-13-8-14(10(2)7-12(13)16)25-27(23,24)15(17,18)19/h3-8,20H,1-2H3.
What are the key properties of [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
[4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 427.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 169370771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).