methyl 2-fluoro-4-nitro-5-sulfanylbenzoate

C8H6FNO4S — CID 104700206

IUPACmethyl 2-fluoro-4-nitro-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)c([N+](=O)[O-])cc1F
InChIInChI=1S/C8H6FNO4S/c1-14-8(11)4-2-7(15)6(10(12)13)3-5(4)9/h2-3,15H,1H3
InChIKeyNNORSPINMXKWGP-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-fluoro-4-nitro-5-sulfanylbenzoate

methyl 2-fluoro-4-nitro-5-sulfanylbenzoate (PubChem CID 104700206) has the molecular formula C8H6FNO4S and a molecular weight of 231.20 g/mol. Its IUPAC name is methyl 2-fluoro-4-nitro-5-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-nitro-5-sulfanylbenzoate
PubChem CID104700206
Molecular FormulaC8H6FNO4S
Molecular Weight231.20 g/mol
Exact Mass231.00
IUPAC Namemethyl 2-fluoro-4-nitro-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)c([N+](=O)[O-])cc1F
InChIInChI=1S/C8H6FNO4S/c1-14-8(11)4-2-7(15)6(10(12)13)3-5(4)9/h2-3,15H,1H3
InChIKeyNNORSPINMXKWGP-UHFFFAOYSA-N
XLogP1.81
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
CID 104700222
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-nitro-5-sulfanylbenzoate?
The IUPAC name of methyl 2-fluoro-4-nitro-5-sulfanylbenzoate (CID 104700206) is methyl 2-fluoro-4-nitro-5-sulfanylbenzoate.
What is the SMILES notation for methyl 2-fluoro-4-nitro-5-sulfanylbenzoate?
The canonical SMILES for methyl 2-fluoro-4-nitro-5-sulfanylbenzoate is COC(=O)c1cc(S)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-4-nitro-5-sulfanylbenzoate?
The InChIKey is NNORSPINMXKWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4S/c1-14-8(11)4-2-7(15)6(10(12)13)3-5(4)9/h2-3,15H,1H3.
What are the key properties of methyl 2-fluoro-4-nitro-5-sulfanylbenzoate?
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate has a molecular weight of 231.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-nitro-5-sulfanylbenzoate is sourced from PubChem (CID 104700206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).