[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate

C14H10F3NO6S2 — CID 155170716

IUPAC[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H10F3NO6S2/c15-14(16,17)26(22,23)18-13(19)10-6-8-11(9-7-10)24-25(20,21)12-4-2-1-3-5-12/h1-9H,(H,18,19)
InChIKeyWCMPLWULKCSLRB-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.03
Rot. Bonds5

About [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate

[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate (PubChem CID 155170716) has the molecular formula C14H10F3NO6S2 and a molecular weight of 409.36 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate
PubChem CID155170716
Molecular FormulaC14H10F3NO6S2
Molecular Weight409.36 g/mol
Exact Mass408.99
IUPAC Name[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H10F3NO6S2/c15-14(16,17)26(22,23)18-13(19)10-6-8-11(9-7-10)24-25(20,21)12-4-2-1-3-5-12/h1-9H,(H,18,19)
InChIKeyWCMPLWULKCSLRB-UHFFFAOYSA-N
XLogP2.03
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(trifluoromethylsulfonyl)benzamide
CID 12023043
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
phenyl N-benzoylsulfamate
CID 165129244
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate
CID 170165619
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
(4-pyridin-2-yloxyphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24656955

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate (CID 155170716) is [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate is O=C(NS(=O)(=O)C(F)(F)F)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate?
The InChIKey is WCMPLWULKCSLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO6S2/c15-14(16,17)26(22,23)18-13(19)10-6-8-11(9-7-10)24-25(20,21)12-4-2-1-3-5-12/h1-9H,(H,18,19).
What are the key properties of [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate?
[4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate has a molecular weight of 409.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonylcarbamoyl)phenyl] benzenesulfonate is sourced from PubChem (CID 155170716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).