methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate

C14H16FNO4S — CID 104700222

IUPACmethyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(SCC2CCCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16FNO4S/c1-20-14(17)10-6-13(12(16(18)19)7-11(10)15)21-8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyJNPJVRNHQQWSFZ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.80
Rot. Bonds5

About methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate

methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate (PubChem CID 104700222) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
PubChem CID104700222
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Namemethyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(SCC2CCCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H16FNO4S/c1-20-14(17)10-6-13(12(16(18)19)7-11(10)15)21-8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3
InChIKeyJNPJVRNHQQWSFZ-UHFFFAOYSA-N
XLogP3.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
CID 104700224
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate (CID 104700222) is methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate is COC(=O)c1cc(SCC2CCCC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate?
The InChIKey is JNPJVRNHQQWSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-20-14(17)10-6-13(12(16(18)19)7-11(10)15)21-8-9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3.
What are the key properties of methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate?
methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate has a molecular weight of 313.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104700222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).