[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate

C25H19BrF3NO3S — CID 148663950

IUPAC[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H19BrF3NO3S/c1-34(31,32)33-16-17-5-4-6-19(15-17)23-14-13-22(18-9-11-20(26)12-10-18)30(23)24-8-3-2-7-21(24)25(27,28)29/h2-15H,16H2,1H3
InChIKeyNOIVLSQSRUSJFZ-UHFFFAOYSA-N
MW550.40 g/mol
LogP7.07
Rot. Bonds6

About [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate

[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate (PubChem CID 148663950) has the molecular formula C25H19BrF3NO3S and a molecular weight of 550.40 g/mol. Its IUPAC name is [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate
PubChem CID148663950
Molecular FormulaC25H19BrF3NO3S
Molecular Weight550.40 g/mol
Exact Mass549.02
IUPAC Name[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H19BrF3NO3S/c1-34(31,32)33-16-17-5-4-6-19(15-17)23-14-13-22(18-9-11-20(26)12-10-18)30(23)24-8-3-2-7-21(24)25(27,28)29/h2-15H,16H2,1H3
InChIKeyNOIVLSQSRUSJFZ-UHFFFAOYSA-N
XLogP7.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.40
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate (CID 148663950) is [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1cccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate?
The InChIKey is NOIVLSQSRUSJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3NO3S/c1-34(31,32)33-16-17-5-4-6-19(15-17)23-14-13-22(18-9-11-20(26)12-10-18)30(23)24-8-3-2-7-21(24)25(27,28)29/h2-15H,16H2,1H3.
What are the key properties of [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate?
[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate has a molecular weight of 550.40 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 148663950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).