3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid

C13H8INO4S — CID 66066635

IUPAC3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8INO4S/c14-9-4-5-12(11(7-9)15(18)19)20-10-3-1-2-8(6-10)13(16)17/h1-7H,(H,16,17)
InChIKeyWGXHQMOPFYGDFS-UHFFFAOYSA-N
MW401.18 g/mol
LogP4.05
Rot. Bonds4

About 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid

3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 66066635) has the molecular formula C13H8INO4S and a molecular weight of 401.18 g/mol. Its IUPAC name is 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid
PubChem CID66066635
Molecular FormulaC13H8INO4S
Molecular Weight401.18 g/mol
Exact Mass400.92
IUPAC Name3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8INO4S/c14-9-4-5-12(11(7-9)15(18)19)20-10-3-1-2-8(6-10)13(16)17/h1-7H,(H,16,17)
InChIKeyWGXHQMOPFYGDFS-UHFFFAOYSA-N
XLogP4.05
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylbenzoic acid
CID 66086566
2-(4-iodo-2-nitrophenyl)sulfanylphenol
CID 66082508
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
3-(2-fluorophenyl)sulfanylbenzoic acid
CID 102823756
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid (CID 66066635) is 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1cccc(Sc2ccc(I)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is WGXHQMOPFYGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INO4S/c14-9-4-5-12(11(7-9)15(18)19)20-10-3-1-2-8(6-10)13(16)17/h1-7H,(H,16,17).
What are the key properties of 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid?
3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 401.18 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 66066635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).