5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride

C14H9ClFNO3S — CID 24773554

IUPAC5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride
SMILESCc1ccc(Sc2ccc(F)cc2C(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClFNO3S/c1-8-2-4-13(11(6-8)17(19)20)21-12-5-3-9(16)7-10(12)14(15)18/h2-7H,1H3
InChIKeyXFGNCYUMASNPCU-UHFFFAOYSA-N
MW325.75 g/mol
LogP4.57
Rot. Bonds4

About 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride

5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride (PubChem CID 24773554) has the molecular formula C14H9ClFNO3S and a molecular weight of 325.75 g/mol. Its IUPAC name is 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride.

Molecular Properties

Compound Name5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride
PubChem CID24773554
Molecular FormulaC14H9ClFNO3S
Molecular Weight325.75 g/mol
Exact Mass325.00
IUPAC Name5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride
SMILESCc1ccc(Sc2ccc(F)cc2C(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClFNO3S/c1-8-2-4-13(11(6-8)17(19)20)21-12-5-3-9(16)7-10(12)14(15)18/h2-7H,1H3
InChIKeyXFGNCYUMASNPCU-UHFFFAOYSA-N
XLogP4.57
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sulfide, (4-acetyl-2-nitro)phenyl 2'-aminophenyl
CID 116016
1-[3-Nitro-4-(phenylthio)phenyl]ethan-1-one
CID 2818650
(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962918
2,2-Dichloro-1-[3-nitro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
CID 162655047
3-Nitro-4-(phenylsulfanyl)benzenecarbaldehyde
CID 606636
2-(2-Nitrophenylthio)benzamide
CID 2728704
1-[3-Nitro-4-[[3-(trifluoromethyl)phenyl]thio]phenyl]ethanone
CID 2740603
S-phenyl 3-nitrobenzothioate
CID 11219131
S-(2-Nitrophenyl)benzenecarbothiolate
CID 88807973
3-Nitro-4-[[3-(trifluoromethyl)phenyl]thio]benzaldehyde
CID 2782964
4-(4-Fluorophenyl)sulfonyl-3-nitrobenzaldehyde
CID 11023273
1-[4-(4-Fluorophenyl)sulfonyl-3-nitrophenyl]ethanone
CID 15933412

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride?
The IUPAC name of 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride (CID 24773554) is 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride.
What is the SMILES notation for 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride?
The canonical SMILES for 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride is Cc1ccc(Sc2ccc(F)cc2C(=O)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride?
The InChIKey is XFGNCYUMASNPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO3S/c1-8-2-4-13(11(6-8)17(19)20)21-12-5-3-9(16)7-10(12)14(15)18/h2-7H,1H3.
What are the key properties of 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride?
5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride has a molecular weight of 325.75 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methyl-2-nitrophenyl)sulfanylbenzoyl chloride is sourced from PubChem (CID 24773554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).