methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate

C14H10FNO4S — CID 126697319

IUPACmethyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10FNO4S/c1-20-14(17)12-7-2-9(15)8-13(12)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3
InChIKeyVRGJSWZJUDGXJY-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.67
Rot. Bonds4

About methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate

methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 126697319) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
PubChem CID126697319
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Namemethyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10FNO4S/c1-20-14(17)12-7-2-9(15)8-13(12)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3
InChIKeyVRGJSWZJUDGXJY-UHFFFAOYSA-N
XLogP3.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate (CID 126697319) is methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate is COC(=O)c1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is VRGJSWZJUDGXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c1-20-14(17)12-7-2-9(15)8-13(12)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3.
What are the key properties of methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate?
methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate has a molecular weight of 307.30 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 126697319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).