(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile

C15H8Br2FNO2S — CID 2436687

IUPAC(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H8Br2FNO2S/c16-11-5-6-13(17)15(8-11)22(20,21)12(9-19)7-10-3-1-2-4-14(10)18/h1-8H/b12-7+
InChIKeyRJGFSJFAJVHENE-KPKJPENVSA-N
MW445.11 g/mol
LogP4.69
Rot. Bonds3

About (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile

(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 2436687) has the molecular formula C15H8Br2FNO2S and a molecular weight of 445.11 g/mol. Its IUPAC name is (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
PubChem CID2436687
Molecular FormulaC15H8Br2FNO2S
Molecular Weight445.11 g/mol
Exact Mass442.86
IUPAC Name(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H8Br2FNO2S/c16-11-5-6-13(17)15(8-11)22(20,21)12(9-19)7-10-3-1-2-4-14(10)18/h1-8H/b12-7+
InChIKeyRJGFSJFAJVHENE-KPKJPENVSA-N
XLogP4.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 9042055
2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5214655
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3287321
(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile
CID 2416762
2-(2,5-dibromophenyl)sulfonyl-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3606233
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 35770965
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-fluorophenyl)prop-2-enamide
CID 878957
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
N-(4-bromophenyl)-1-cyano-2-(2-hydroxyphenyl)ethenesulfonamide
CID 68944799
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4162653
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile (CID 2436687) is (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccccc1F)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is RJGFSJFAJVHENE-KPKJPENVSA-N. The full InChI is InChI=1S/C15H8Br2FNO2S/c16-11-5-6-13(17)15(8-11)22(20,21)12(9-19)7-10-3-1-2-4-14(10)18/h1-8H/b12-7+.
What are the key properties of (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 445.11 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2436687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).