1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one

C29H36F2O6S — CID 142845869

IUPAC1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)CCOC4CCCCO4)CCOCC3)cc2)cc1
InChIInChI=1S/C29H36F2O6S/c1-28(30,31)15-13-22-5-7-23(8-6-22)24-9-11-25(12-10-24)38(33,34)29(16-20-35-21-17-29)26(32)14-19-37-27-4-2-3-18-36-27/h5-12,27H,2-4,13-21H2,1H3
InChIKeyLSHCXDCMGLXXHK-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.77
Rot. Bonds11

About 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one

1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one (PubChem CID 142845869) has the molecular formula C29H36F2O6S and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one
PubChem CID142845869
Molecular FormulaC29H36F2O6S
Molecular Weight550.66 g/mol
Exact Mass550.22
IUPAC Name1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)CCOC4CCCCO4)CCOCC3)cc2)cc1
InChIInChI=1S/C29H36F2O6S/c1-28(30,31)15-13-22-5-7-23(8-6-22)24-9-11-25(12-10-24)38(33,34)29(16-20-35-21-17-29)26(32)14-19-37-27-4-2-3-18-36-27/h5-12,27H,2-4,13-21H2,1H3
InChIKeyLSHCXDCMGLXXHK-UHFFFAOYSA-N
XLogP5.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one?
The IUPAC name of 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one (CID 142845869) is 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one.
What is the SMILES notation for 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one?
The canonical SMILES for 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one is CC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)CCOC4CCCCO4)CCOCC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one?
The InChIKey is LSHCXDCMGLXXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2O6S/c1-28(30,31)15-13-22-5-7-23(8-6-22)24-9-11-25(12-10-24)38(33,34)29(16-20-35-21-17-29)26(32)14-19-37-27-4-2-3-18-36-27/h5-12,27H,2-4,13-21H2,1H3.
What are the key properties of 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one?
1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one has a molecular weight of 550.66 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyloxan-4-yl]-3-(oxan-2-yloxy)propan-1-one is sourced from PubChem (CID 142845869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).