(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile

C15H9BrFNO2S — CID 9042055

IUPAC(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1F)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrFNO2S/c16-12-5-7-13(8-6-12)21(19,20)14(10-18)9-11-3-1-2-4-15(11)17/h1-9H/b14-9+
InChIKeyDREFFLMAZPWAHI-NTEUORMPSA-N
MW366.21 g/mol
LogP3.93
Rot. Bonds3

About (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile

(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 9042055) has the molecular formula C15H9BrFNO2S and a molecular weight of 366.21 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
PubChem CID9042055
Molecular FormulaC15H9BrFNO2S
Molecular Weight366.21 g/mol
Exact Mass364.95
IUPAC Name(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1F)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrFNO2S/c16-12-5-7-13(8-6-12)21(19,20)14(10-18)9-11-3-1-2-4-15(11)17/h1-9H/b14-9+
InChIKeyDREFFLMAZPWAHI-NTEUORMPSA-N
XLogP3.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.93
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-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 2436687
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
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5105568
N-(4-bromophenyl)-1-cyano-2-(2-hydroxyphenyl)ethenesulfonamide
CID 68944799
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654
2-(benzenesulfonyl)-3-[2-(4-bromophenoxy)-5-nitrophenyl]prop-2-enenitrile
CID 4170744
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 734953
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4175391

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile (CID 9042055) is (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccccc1F)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is DREFFLMAZPWAHI-NTEUORMPSA-N. The full InChI is InChI=1S/C15H9BrFNO2S/c16-12-5-7-13(8-6-12)21(19,20)14(10-18)9-11-3-1-2-4-15(11)17/h1-9H/b14-9+.
What are the key properties of (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 366.21 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 9042055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).