4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride

C16H12ClNO6S — CID 2759602

IUPAC4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClNO6S/c1-24-16-9-7-14(25(17,22)23)10-12(16)4-8-15(19)11-2-5-13(6-3-11)18(20)21/h2-10H,1H3
InChIKeyOCMKIDIIPRAONH-UHFFFAOYSA-N
MW381.79 g/mol
LogP3.43
Rot. Bonds6

About 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride

4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride (PubChem CID 2759602) has the molecular formula C16H12ClNO6S and a molecular weight of 381.79 g/mol. Its IUPAC name is 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride
PubChem CID2759602
Molecular FormulaC16H12ClNO6S
Molecular Weight381.79 g/mol
Exact Mass381.01
IUPAC Name4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1C=CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClNO6S/c1-24-16-9-7-14(25(17,22)23)10-12(16)4-8-15(19)11-2-5-13(6-3-11)18(20)21/h2-10H,1H3
InChIKeyOCMKIDIIPRAONH-UHFFFAOYSA-N
XLogP3.43
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-5-methylsulfonylphenyl)-1-phenylprop-2-en-1-one
CID 54356724
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787720
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride?
The IUPAC name of 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride (CID 2759602) is 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride?
The canonical SMILES for 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1C=CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride?
The InChIKey is OCMKIDIIPRAONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO6S/c1-24-16-9-7-14(25(17,22)23)10-12(16)4-8-15(19)11-2-5-13(6-3-11)18(20)21/h2-10H,1H3.
What are the key properties of 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride?
4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride has a molecular weight of 381.79 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride is sourced from PubChem (CID 2759602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).