2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate

C15H8ClF2N2O3S- — CID 175182291

IUPAC2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate
SMILESO=S([O-])c1ccccc1-c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C15H9ClF2N2O3S/c16-15(17,18)14-19-13(20-23-14)10-7-5-9(6-8-10)11-3-1-2-4-12(11)24(21)22/h1-8H,(H,21,22)/p-1
InChIKeyNABGKRNTUCPGNP-UHFFFAOYSA-M
MW369.76 g/mol
LogP3.93
Rot. Bonds4

About 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate

2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate (PubChem CID 175182291) has the molecular formula C15H8ClF2N2O3S- and a molecular weight of 369.76 g/mol. Its IUPAC name is 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate.

Molecular Properties

Compound Name2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate
PubChem CID175182291
Molecular FormulaC15H8ClF2N2O3S-
Molecular Weight369.76 g/mol
Exact Mass368.99
IUPAC Name2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate
SMILESO=S([O-])c1ccccc1-c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C15H9ClF2N2O3S/c16-15(17,18)14-19-13(20-23-14)10-7-5-9(6-8-10)11-3-1-2-4-12(11)24(21)22/h1-8H,(H,21,22)/p-1
InChIKeyNABGKRNTUCPGNP-UHFFFAOYSA-M
XLogP3.93
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 99814846
3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole
CID 40521783
3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-6-(2-phenylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175734142
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
CID 155708509
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-methylphosphoryl]aniline
CID 162734185
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 155744148
5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
CID 175189888
1,1,1-trifluoro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 79797977
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-fluorophenyl)sulfanylethanone
CID 155193215
4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine
CID 162734476

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate?
The IUPAC name of 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate (CID 175182291) is 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate.
What is the SMILES notation for 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate?
The canonical SMILES for 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate is O=S([O-])c1ccccc1-c1ccc(-c2noc(C(F)(F)Cl)n2)cc1.
What is the InChIKey of 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate?
The InChIKey is NABGKRNTUCPGNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9ClF2N2O3S/c16-15(17,18)14-19-13(20-23-14)10-7-5-9(6-8-10)11-3-1-2-4-12(11)24(21)22/h1-8H,(H,21,22)/p-1.
What are the key properties of 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate?
2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate has a molecular weight of 369.76 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate is sourced from PubChem (CID 175182291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).