methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate

C12H14FNO5S — CID 104700231

IUPACmethyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate
SMILESCOCCCSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO5S/c1-18-4-3-5-20-11-6-8(12(15)19-2)9(13)7-10(11)14(16)17/h6-7H,3-5H2,1-2H3
InChIKeyPXGFWOXKNIEBBA-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.65
Rot. Bonds7

About methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate

methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate (PubChem CID 104700231) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate
PubChem CID104700231
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Namemethyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate
SMILESCOCCCSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO5S/c1-18-4-3-5-20-11-6-8(12(15)19-2)9(13)7-10(11)14(16)17/h6-7H,3-5H2,1-2H3
InChIKeyPXGFWOXKNIEBBA-UHFFFAOYSA-N
XLogP2.65
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate (CID 104700231) is methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate is COCCCSc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate?
The InChIKey is PXGFWOXKNIEBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-18-4-3-5-20-11-6-8(12(15)19-2)9(13)7-10(11)14(16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate?
methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate has a molecular weight of 303.31 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(3-methoxypropylsulfanyl)-4-nitrobenzoate is sourced from PubChem (CID 104700231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).