1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene

C22H21FO5S2 — CID 86193920

IUPAC1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene
SMILESCOc1ccc(C(F)CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21FO5S2/c1-28-18-14-12-17(13-15-18)21(23)16-22(29(24,25)19-8-4-2-5-9-19)30(26,27)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3
InChIKeyQWJHXLHEZFNETM-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.37
Rot. Bonds8

About 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene

1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene (PubChem CID 86193920) has the molecular formula C22H21FO5S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene
PubChem CID86193920
Molecular FormulaC22H21FO5S2
Molecular Weight448.54 g/mol
Exact Mass448.08
IUPAC Name1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene
SMILESCOc1ccc(C(F)CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21FO5S2/c1-28-18-14-12-17(13-15-18)21(23)16-22(29(24,25)19-8-4-2-5-9-19)30(26,27)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3
InChIKeyQWJHXLHEZFNETM-UHFFFAOYSA-N
XLogP4.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
5-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-spiro[2.4]hept-5-ene
CID 10570135
5-(3-Fluoro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10571335
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
1-[(4-Methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 11958102
6-methoxy-2-(4-methoxyphenyl)-3-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-1-benzothiophen-1-one
CID 5863319

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene?
The IUPAC name of 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene (CID 86193920) is 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene.
What is the SMILES notation for 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene?
The canonical SMILES for 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene is COc1ccc(C(F)CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene?
The InChIKey is QWJHXLHEZFNETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO5S2/c1-28-18-14-12-17(13-15-18)21(23)16-22(29(24,25)19-8-4-2-5-9-19)30(26,27)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3.
What are the key properties of 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene?
1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene has a molecular weight of 448.54 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(benzenesulfonyl)-1-fluoropropyl]-4-methoxybenzene is sourced from PubChem (CID 86193920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).