1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene

C17H18F6O5S2 — CID 132519118

IUPAC1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene
SMILESCCCCC1=C(c2ccc(OC)cc2)C(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C17H18F6O5S2/c1-3-4-5-12-10-15(29(24,25)16(18,19)20,30(26,27)17(21,22)23)14(12)11-6-8-13(28-2)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyJVJSTRKRATYWQT-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.61
Rot. Bonds7

About 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene

1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene (PubChem CID 132519118) has the molecular formula C17H18F6O5S2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene
PubChem CID132519118
Molecular FormulaC17H18F6O5S2
Molecular Weight480.45 g/mol
Exact Mass480.05
IUPAC Name1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene
SMILESCCCCC1=C(c2ccc(OC)cc2)C(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C17H18F6O5S2/c1-3-4-5-12-10-15(29(24,25)16(18,19)20,30(26,27)17(21,22)23)14(12)11-6-8-13(28-2)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyJVJSTRKRATYWQT-UHFFFAOYSA-N
XLogP4.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene?
The IUPAC name of 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene (CID 132519118) is 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene?
The canonical SMILES for 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene is CCCCC1=C(c2ccc(OC)cc2)C(S(=O)(=O)C(F)(F)F)(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene?
The InChIKey is JVJSTRKRATYWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O5S2/c1-3-4-5-12-10-15(29(24,25)16(18,19)20,30(26,27)17(21,22)23)14(12)11-6-8-13(28-2)9-7-11/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene?
1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene has a molecular weight of 480.45 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-4,4-bis(trifluoromethylsulfonyl)cyclobuten-1-yl]-4-methoxybenzene is sourced from PubChem (CID 132519118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).