(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile

C17H9Br2F4NO4S — CID 2416762

IUPAC(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OC(F)F)cc1OC(F)F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C17H9Br2F4NO4S/c18-10-2-4-13(19)15(6-10)29(25,26)12(8-24)5-9-1-3-11(27-16(20)21)7-14(9)28-17(22)23/h1-7,16-17H/b12-5-
InChIKeyDKSKUGJKCNLYNZ-XGICHPGQSA-N
MW559.13 g/mol
LogP5.75
Rot. Bonds7

About (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile

(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile (PubChem CID 2416762) has the molecular formula C17H9Br2F4NO4S and a molecular weight of 559.13 g/mol. Its IUPAC name is (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile
PubChem CID2416762
Molecular FormulaC17H9Br2F4NO4S
Molecular Weight559.13 g/mol
Exact Mass556.86
IUPAC Name(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OC(F)F)cc1OC(F)F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C17H9Br2F4NO4S/c18-10-2-4-13(19)15(6-10)29(25,26)12(8-24)5-9-1-3-11(27-16(20)21)7-14(9)28-17(22)23/h1-7,16-17H/b12-5-
InChIKeyDKSKUGJKCNLYNZ-XGICHPGQSA-N
XLogP5.75
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.13
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5214655
2-(2,5-dibromophenyl)sulfonyl-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3606233
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 2436687
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 35770965
2,5-dibromo-N-[4-(difluoromethoxy)phenyl]benzenesulfonamide
CID 26980608
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7948347
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 16554500
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862937
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 27114089
N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-2-bromobenzohydrazide
CID 30856096

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile (CID 2416762) is (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile is N#C/C(=C/c1ccc(OC(F)F)cc1OC(F)F)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile?
The InChIKey is DKSKUGJKCNLYNZ-XGICHPGQSA-N. The full InChI is InChI=1S/C17H9Br2F4NO4S/c18-10-2-4-13(19)15(6-10)29(25,26)12(8-24)5-9-1-3-11(27-16(20)21)7-14(9)28-17(22)23/h1-7,16-17H/b12-5-.
What are the key properties of (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile?
(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile has a molecular weight of 559.13 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 2416762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).