[3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene

C23H20F2O3S — CID 72708013

IUPAC[3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
SMILESC=C(C(F)(F)C(OCc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F2O3S/c1-18(29(26,27)21-15-9-4-10-16-21)23(24,25)22(20-13-7-3-8-14-20)28-17-19-11-5-2-6-12-19/h2-16,22H,1,17H2
InChIKeyBOKLBOOPOPMYLV-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.57
Rot. Bonds8

About [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene

[3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene (PubChem CID 72708013) has the molecular formula C23H20F2O3S and a molecular weight of 414.47 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
PubChem CID72708013
Molecular FormulaC23H20F2O3S
Molecular Weight414.47 g/mol
Exact Mass414.11
IUPAC Name[3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
SMILESC=C(C(F)(F)C(OCc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20F2O3S/c1-18(29(26,27)21-15-9-4-10-16-21)23(24,25)22(20-13-7-3-8-14-20)28-17-19-11-5-2-6-12-19/h2-16,22H,1,17H2
InChIKeyBOKLBOOPOPMYLV-UHFFFAOYSA-N
XLogP5.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene?
The IUPAC name of [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene (CID 72708013) is [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene.
What is the SMILES notation for [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene?
The canonical SMILES for [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene is C=C(C(F)(F)C(OCc1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene?
The InChIKey is BOKLBOOPOPMYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2O3S/c1-18(29(26,27)21-15-9-4-10-16-21)23(24,25)22(20-13-7-3-8-14-20)28-17-19-11-5-2-6-12-19/h2-16,22H,1,17H2.
What are the key properties of [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene?
[3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene has a molecular weight of 414.47 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene is sourced from PubChem (CID 72708013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).