ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate

C20H19Br2F3O4S — CID 172868429

IUPACethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)C(C)(C)C)c2Br)c1Br
InChIInChI=1S/C20H19Br2F3O4S/c1-5-29-18(26)13-8-6-7-12(16(13)21)14-9-11(20(23,24)25)10-15(17(14)22)30(27,28)19(2,3)4/h6-10H,5H2,1-4H3
InChIKeySGOYPKBELNGEEP-UHFFFAOYSA-N
MW572.24 g/mol
LogP6.65
Rot. Bonds4

About ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate

ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 172868429) has the molecular formula C20H19Br2F3O4S and a molecular weight of 572.24 g/mol. Its IUPAC name is ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate
PubChem CID172868429
Molecular FormulaC20H19Br2F3O4S
Molecular Weight572.24 g/mol
Exact Mass569.93
IUPAC Nameethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)C(C)(C)C)c2Br)c1Br
InChIInChI=1S/C20H19Br2F3O4S/c1-5-29-18(26)13-8-6-7-12(16(13)21)14-9-11(20(23,24)25)10-15(17(14)22)30(27,28)19(2,3)4/h6-10H,5H2,1-4H3
InChIKeySGOYPKBELNGEEP-UHFFFAOYSA-N
XLogP6.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.24
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate (CID 172868429) is ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1cccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)C(C)(C)C)c2Br)c1Br.
What is the InChIKey of ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is SGOYPKBELNGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2F3O4S/c1-5-29-18(26)13-8-6-7-12(16(13)21)14-9-11(20(23,24)25)10-15(17(14)22)30(27,28)19(2,3)4/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate?
ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 572.24 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-[2-bromo-3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 172868429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).