4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate

C14H8F2NO4S- — CID 5233214

IUPAC4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate
SMILESO=C([O-])c1ccc(SCc2cc(F)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9F2NO4S/c15-10-2-3-11(16)9(5-10)7-22-13-4-1-8(14(18)19)6-12(13)17(20)21/h1-6H,7H2,(H,18,19)/p-1
InChIKeyYNXMARWNLWMPQJ-UHFFFAOYSA-M
MW324.28 g/mol
LogP2.53
Rot. Bonds5

About 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate

4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate (PubChem CID 5233214) has the molecular formula C14H8F2NO4S- and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate
PubChem CID5233214
Molecular FormulaC14H8F2NO4S-
Molecular Weight324.28 g/mol
Exact Mass324.01
IUPAC Name4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate
SMILESO=C([O-])c1ccc(SCc2cc(F)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9F2NO4S/c15-10-2-3-11(16)9(5-10)7-22-13-4-1-8(14(18)19)6-12(13)17(20)21/h1-6H,7H2,(H,18,19)/p-1
InChIKeyYNXMARWNLWMPQJ-UHFFFAOYSA-M
XLogP2.53
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.53
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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Related Compounds

4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
3-amino-4-[(2-fluorophenyl)methylsulfanyl]benzoate
CID 3476853
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
[2-[(2,5-difluorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353455
4-[2-[1-(2,4-difluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 51150331
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate?
The IUPAC name of 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate (CID 5233214) is 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate is O=C([O-])c1ccc(SCc2cc(F)ccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate?
The InChIKey is YNXMARWNLWMPQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9F2NO4S/c15-10-2-3-11(16)9(5-10)7-22-13-4-1-8(14(18)19)6-12(13)17(20)21/h1-6H,7H2,(H,18,19)/p-1.
What are the key properties of 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate?
4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate has a molecular weight of 324.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 5233214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).