2,4-difluorobenzenesulfonate;thiolan-1-ium

C10H12F2O3S2 — CID 172688672

IUPAC2,4-difluorobenzenesulfonate;thiolan-1-ium
SMILESC1CC[SH+]C1.O=S(=O)([O-])c1ccc(F)cc1F
InChIInChI=1S/C6H4F2O3S.C4H8S/c7-4-1-2-6(5(8)3-4)12(9,10)11;1-2-4-5-3-1/h1-3H,(H,9,10,11);1-4H2
InChIKeyBJLLQADOSMHVBW-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.46
Rot. Bonds1

About 2,4-difluorobenzenesulfonate;thiolan-1-ium

2,4-difluorobenzenesulfonate;thiolan-1-ium (PubChem CID 172688672) has the molecular formula C10H12F2O3S2 and a molecular weight of 282.33 g/mol. Its IUPAC name is 2,4-difluorobenzenesulfonate;thiolan-1-ium.

Molecular Properties

Compound Name2,4-difluorobenzenesulfonate;thiolan-1-ium
PubChem CID172688672
Molecular FormulaC10H12F2O3S2
Molecular Weight282.33 g/mol
Exact Mass282.02
IUPAC Name2,4-difluorobenzenesulfonate;thiolan-1-ium
SMILESC1CC[SH+]C1.O=S(=O)([O-])c1ccc(F)cc1F
InChIInChI=1S/C6H4F2O3S.C4H8S/c7-4-1-2-6(5(8)3-4)12(9,10)11;1-2-4-5-3-1/h1-3H,(H,9,10,11);1-4H2
InChIKeyBJLLQADOSMHVBW-UHFFFAOYSA-N
XLogP1.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-difluorobenzenesulfonyl fluoride
CID 10867234
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
2,4-difluorobenzenesulfonic acid;hydroiodide
CID 172866056
potassium 3-(2,4-difluorophenyl)sulfonylbenzenesulfonate
CID 142697327
2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 121053085
1-(2,4-difluorophenyl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77038290
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
2-[1-[(2,4-difluorophenyl)sulfonylmethyl]cyclopropyl]ethanamine
CID 65494913
1-(2-chloroethylsulfonyl)-2,4-difluorobenzene
CID 43345431
N-(2,4-difluorophenyl)-2,4-difluorobenzenesulfonamide
CID 3312178

Frequently Asked Questions

What is the IUPAC name of 2,4-difluorobenzenesulfonate;thiolan-1-ium?
The IUPAC name of 2,4-difluorobenzenesulfonate;thiolan-1-ium (CID 172688672) is 2,4-difluorobenzenesulfonate;thiolan-1-ium.
What is the SMILES notation for 2,4-difluorobenzenesulfonate;thiolan-1-ium?
The canonical SMILES for 2,4-difluorobenzenesulfonate;thiolan-1-ium is C1CC[SH+]C1.O=S(=O)([O-])c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluorobenzenesulfonate;thiolan-1-ium?
The InChIKey is BJLLQADOSMHVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2O3S.C4H8S/c7-4-1-2-6(5(8)3-4)12(9,10)11;1-2-4-5-3-1/h1-3H,(H,9,10,11);1-4H2.
What are the key properties of 2,4-difluorobenzenesulfonate;thiolan-1-ium?
2,4-difluorobenzenesulfonate;thiolan-1-ium has a molecular weight of 282.33 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluorobenzenesulfonate;thiolan-1-ium is sourced from PubChem (CID 172688672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).