(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

C16H11ClN2O5S — CID 68947098

IUPAC(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O5S/c17-13-4-1-11(2-5-13)10-25(23,24)14(9-18)7-12-3-6-16(20)15(8-12)19(21)22/h1-8,20H,10H2/b14-7-
InChIKeyZPMYIILBSBXJNL-AUWJEWJLSA-N
MW378.79 g/mol
LogP3.43
Rot. Bonds5

About (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 68947098) has the molecular formula C16H11ClN2O5S and a molecular weight of 378.79 g/mol. Its IUPAC name is (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID68947098
Molecular FormulaC16H11ClN2O5S
Molecular Weight378.79 g/mol
Exact Mass378.01
IUPAC Name(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O5S/c17-13-4-1-11(2-5-13)10-25(23,24)14(9-18)7-12-3-6-16(20)15(8-12)19(21)22/h1-8,20H,10H2/b14-7-
InChIKeyZPMYIILBSBXJNL-AUWJEWJLSA-N
XLogP3.43
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (CID 68947098) is (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is ZPMYIILBSBXJNL-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H11ClN2O5S/c17-13-4-1-11(2-5-13)10-25(23,24)14(9-18)7-12-3-6-16(20)15(8-12)19(21)22/h1-8,20H,10H2/b14-7-.
What are the key properties of (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 378.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 68947098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).