5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid

C13H7ClFNO4S — CID 104700145

IUPAC5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1cc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H7ClFNO4S/c14-7-1-3-8(4-2-7)21-12-5-9(13(17)18)10(15)6-11(12)16(19)20/h1-6H,(H,17,18)
InChIKeySXZDWQZGBIYDFJ-UHFFFAOYSA-N
MW327.72 g/mol
LogP4.24
Rot. Bonds4

About 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid

5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid (PubChem CID 104700145) has the molecular formula C13H7ClFNO4S and a molecular weight of 327.72 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
PubChem CID104700145
Molecular FormulaC13H7ClFNO4S
Molecular Weight327.72 g/mol
Exact Mass326.98
IUPAC Name5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1cc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H7ClFNO4S/c14-7-1-3-8(4-2-7)21-12-5-9(13(17)18)10(15)6-11(12)16(19)20/h1-6H,(H,17,18)
InChIKeySXZDWQZGBIYDFJ-UHFFFAOYSA-N
XLogP4.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
CID 104700228
4-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylbenzoic acid
CID 66110455
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid (CID 104700145) is 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid is O=C(O)c1cc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid?
The InChIKey is SXZDWQZGBIYDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO4S/c14-7-1-3-8(4-2-7)21-12-5-9(13(17)18)10(15)6-11(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid?
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid has a molecular weight of 327.72 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 104700145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).