methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate

C12H14FNO5S — CID 107260090

IUPACmethyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FNO5S/c1-7(4-12(15)19-3)20-11-6-10(18-2)9(14(16)17)5-8(11)13/h5-7H,4H2,1-3H3
InChIKeyNQJZPMCXOMQSQK-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate

methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate (PubChem CID 107260090) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
PubChem CID107260090
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Namemethyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FNO5S/c1-7(4-12(15)19-3)20-11-6-10(18-2)9(14(16)17)5-8(11)13/h5-7H,4H2,1-3H3
InChIKeyNQJZPMCXOMQSQK-UHFFFAOYSA-N
XLogP2.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.79
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

methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate
CID 113315950
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate
CID 66114632
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
CID 107260586
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate?
The IUPAC name of methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate (CID 107260090) is methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate is COC(=O)CC(C)Sc1cc(OC)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate?
The InChIKey is NQJZPMCXOMQSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-7(4-12(15)19-3)20-11-6-10(18-2)9(14(16)17)5-8(11)13/h5-7H,4H2,1-3H3.
What are the key properties of methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate?
methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate has a molecular weight of 303.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate is sourced from PubChem (CID 107260090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).