(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile

C16H7BrF5NO2S — CID 87631246

IUPAC(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C16H7BrF5NO2S/c17-9-3-1-8(2-4-9)7-26(24,25)10(6-23)5-11-12(18)14(20)16(22)15(21)13(11)19/h1-5H,7H2/b10-5-
InChIKeyVMYPBZJFLHHKNJ-YHYXMXQVSA-N
MW452.20 g/mol
LogP4.62
Rot. Bonds4

About (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile

(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile (PubChem CID 87631246) has the molecular formula C16H7BrF5NO2S and a molecular weight of 452.20 g/mol. Its IUPAC name is (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
PubChem CID87631246
Molecular FormulaC16H7BrF5NO2S
Molecular Weight452.20 g/mol
Exact Mass450.93
IUPAC Name(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C16H7BrF5NO2S/c17-9-3-1-8(2-4-9)7-26(24,25)10(6-23)5-11-12(18)14(20)16(22)15(21)13(11)19/h1-5H,7H2/b10-5-
InChIKeyVMYPBZJFLHHKNJ-YHYXMXQVSA-N
XLogP4.62
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.20
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile (CID 87631246) is (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile is N#C/C(=C/c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
The InChIKey is VMYPBZJFLHHKNJ-YHYXMXQVSA-N. The full InChI is InChI=1S/C16H7BrF5NO2S/c17-9-3-1-8(2-4-9)7-26(24,25)10(6-23)5-11-12(18)14(20)16(22)15(21)13(11)19/h1-5H,7H2/b10-5-.
What are the key properties of (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile?
(Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile has a molecular weight of 452.20 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-bromophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 87631246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).