[4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene

C17H14F2O3S — CID 135070766

IUPAC[4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)C#CCOCc1ccccc1
InChIInChI=1S/C17H14F2O3S/c18-17(19,23(20,21)16-10-5-2-6-11-16)12-7-13-22-14-15-8-3-1-4-9-15/h1-6,8-11H,13-14H2
InChIKeyBUDPDWFIIOOISU-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.27
Rot. Bonds5

About [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene

[4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene (PubChem CID 135070766) has the molecular formula C17H14F2O3S and a molecular weight of 336.36 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene
PubChem CID135070766
Molecular FormulaC17H14F2O3S
Molecular Weight336.36 g/mol
Exact Mass336.06
IUPAC Name[4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)C#CCOCc1ccccc1
InChIInChI=1S/C17H14F2O3S/c18-17(19,23(20,21)16-10-5-2-6-11-16)12-7-13-22-14-15-8-3-1-4-9-15/h1-6,8-11H,13-14H2
InChIKeyBUDPDWFIIOOISU-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

US9771320, Example 48
CID 118220774
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 1
CID 118212778
2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
(3-(4-(2-((2,6-Difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-3-((4-fluorophenyl)sulfonyl)piperidin-1-yl)(4-hydroxy-4-(trifluoromethyl)piperidin-1-yl)methanone
CID 118208073
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
3-[(2,2,3,3-Tetrafluoropropoxy)methyl]benzene-1-sulfonyl chloride
CID 43670366
benzyl (E)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
CID 13866140
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] benzenesulfonate
CID 102122262

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene?
The IUPAC name of [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene (CID 135070766) is [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene.
What is the SMILES notation for [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene?
The canonical SMILES for [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene is O=S(=O)(c1ccccc1)C(F)(F)C#CCOCc1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene?
The InChIKey is BUDPDWFIIOOISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3S/c18-17(19,23(20,21)16-10-5-2-6-11-16)12-7-13-22-14-15-8-3-1-4-9-15/h1-6,8-11H,13-14H2.
What are the key properties of [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene?
[4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene has a molecular weight of 336.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-4,4-difluorobut-2-ynoxy]methylbenzene is sourced from PubChem (CID 135070766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).