[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate

C14H10ClF3O5S2 — CID 35320348

IUPAC[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3O5S2/c1-24(19,20)9-6-7-11(15)13(8-9)25(21,22)23-12-5-3-2-4-10(12)14(16,17)18/h2-8H,1H3
InChIKeyWNTKTIDZWKMHMG-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.53
Rot. Bonds4

About [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate

[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate (PubChem CID 35320348) has the molecular formula C14H10ClF3O5S2 and a molecular weight of 414.81 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
PubChem CID35320348
Molecular FormulaC14H10ClF3O5S2
Molecular Weight414.81 g/mol
Exact Mass413.96
IUPAC Name[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3O5S2/c1-24(19,20)9-6-7-11(15)13(8-9)25(21,22)23-12-5-3-2-4-10(12)14(16,17)18/h2-8H,1H3
InChIKeyWNTKTIDZWKMHMG-UHFFFAOYSA-N
XLogP3.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate (CID 35320348) is [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccccc2C(F)(F)F)c1.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate?
The InChIKey is WNTKTIDZWKMHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O5S2/c1-24(19,20)9-6-7-11(15)13(8-9)25(21,22)23-12-5-3-2-4-10(12)14(16,17)18/h2-8H,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate?
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate has a molecular weight of 414.81 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 35320348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).