2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate

C17H14FNO4S — CID 7852724

IUPAC2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCSc1ccc(F)cc1
InChIInChI=1S/C17H14FNO4S/c18-14-4-8-16(9-5-14)24-12-11-23-17(20)10-3-13-1-6-15(7-2-13)19(21)22/h1-10H,11-12H2/b10-3+
InChIKeyKXLZJEFRONETHT-XCVCLJGOSA-N
MW347.37 g/mol
LogP4.08
Rot. Bonds7

About 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate

2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852724) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852724
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCSc1ccc(F)cc1
InChIInChI=1S/C17H14FNO4S/c18-14-4-8-16(9-5-14)24-12-11-23-17(20)10-3-13-1-6-15(7-2-13)19(21)22/h1-10H,11-12H2/b10-3+
InChIKeyKXLZJEFRONETHT-XCVCLJGOSA-N
XLogP4.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 24808773
ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 57757970
Ethyl 3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 91491407
ethyl (E)-3-(2-fluoro-4-nitrophenyl)prop-2-enoate
CID 142575733
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101247159
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 101247160
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101804723
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate
CID 134846384
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 134918832
(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one
CID 164685911
(3-methoxy-3-oxopropyl)-(4-methylphenyl)-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 176422787

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852724) is 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCSc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is KXLZJEFRONETHT-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H14FNO4S/c18-14-4-8-16(9-5-14)24-12-11-23-17(20)10-3-13-1-6-15(7-2-13)19(21)22/h1-10H,11-12H2/b10-3+.
What are the key properties of 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 347.37 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).