[2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate

C23H18ClF5O6S2 — CID 90963183

IUPAC[2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(F)c(F)c2)cc(S(=O)(=O)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1O
InChIInChI=1S/C23H18ClF5O6S2/c1-22(2,3)15-8-13(12-4-6-17(25)18(26)9-12)10-20(21(15)30)37(33,34)35-19-7-5-14(11-16(19)24)36(31,32)23(27,28)29/h4-11,30H,1-3H3
InChIKeyQEYOFYXFISYWQC-UHFFFAOYSA-N
MW584.97 g/mol
LogP6.35
Rot. Bonds5

About [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate

[2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate (PubChem CID 90963183) has the molecular formula C23H18ClF5O6S2 and a molecular weight of 584.97 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate
PubChem CID90963183
Molecular FormulaC23H18ClF5O6S2
Molecular Weight584.97 g/mol
Exact Mass584.02
IUPAC Name[2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(F)c(F)c2)cc(S(=O)(=O)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1O
InChIInChI=1S/C23H18ClF5O6S2/c1-22(2,3)15-8-13(12-4-6-17(25)18(26)9-12)10-20(21(15)30)37(33,34)35-19-7-5-14(11-16(19)24)36(31,32)23(27,28)29/h4-11,30H,1-3H3
InChIKeyQEYOFYXFISYWQC-UHFFFAOYSA-N
XLogP6.35
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 56.35
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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate?
The IUPAC name of [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate (CID 90963183) is [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate.
What is the SMILES notation for [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate?
The canonical SMILES for [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate is CC(C)(C)c1cc(-c2ccc(F)c(F)c2)cc(S(=O)(=O)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)c1O.
What is the InChIKey of [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate?
The InChIKey is QEYOFYXFISYWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF5O6S2/c1-22(2,3)15-8-13(12-4-6-17(25)18(26)9-12)10-20(21(15)30)37(33,34)35-19-7-5-14(11-16(19)24)36(31,32)23(27,28)29/h4-11,30H,1-3H3.
What are the key properties of [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate?
[2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate has a molecular weight of 584.97 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethylsulfonyl)phenyl] 3-tert-butyl-5-(3,4-difluorophenyl)-2-hydroxybenzenesulfonate is sourced from PubChem (CID 90963183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).