(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate

C16H14FNO5S — CID 7678276

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCOc1ccc(COC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C16H14FNO5S/c1-22-14-5-3-10(7-12(14)17)9-23-16(19)11-4-6-15(24-2)13(8-11)18(20)21/h3-8H,9H2,1-2H3
InChIKeyQZXUVWZDFMQWMR-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.82
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate

(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678276) has the molecular formula C16H14FNO5S and a molecular weight of 351.36 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678276
Molecular FormulaC16H14FNO5S
Molecular Weight351.36 g/mol
Exact Mass351.06
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCOc1ccc(COC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C16H14FNO5S/c1-22-14-5-3-10(7-12(14)17)9-23-16(19)11-4-6-15(24-2)13(8-11)18(20)21/h3-8H,9H2,1-2H3
InChIKeyQZXUVWZDFMQWMR-UHFFFAOYSA-N
XLogP3.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7489281
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883763
(3-fluoro-4-methoxyphenyl)methyl 3-hydroxybenzoate
CID 2627760
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18193667
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7752969
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630406
(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667161

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7678276) is (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate is COc1ccc(COC(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is QZXUVWZDFMQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5S/c1-22-14-5-3-10(7-12(14)17)9-23-16(19)11-4-6-15(24-2)13(8-11)18(20)21/h3-8H,9H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 351.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).