4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one

C28H27Cl2F3O5S — CID 10145457

IUPAC4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one
SMILESO=C(C(O)Cc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H27Cl2F3O5S/c29-22-9-5-20(6-10-22)25(21-7-11-23(30)12-8-21)2-1-16-39(36,37)17-15-38-24-13-3-19(4-14-24)18-26(34)27(35)28(31,32)33/h3-14,25-26,34H,1-2,15-18H2
InChIKeyVKCYUALNBHNYFS-UHFFFAOYSA-N
MW603.49 g/mol
LogP6.43
Rot. Bonds13

About 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one

4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one (PubChem CID 10145457) has the molecular formula C28H27Cl2F3O5S and a molecular weight of 603.49 g/mol. Its IUPAC name is 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one
PubChem CID10145457
Molecular FormulaC28H27Cl2F3O5S
Molecular Weight603.49 g/mol
Exact Mass602.09
IUPAC Name4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one
SMILESO=C(C(O)Cc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H27Cl2F3O5S/c29-22-9-5-20(6-10-22)25(21-7-11-23(30)12-8-21)2-1-16-39(36,37)17-15-38-24-13-3-19(4-14-24)18-26(34)27(35)28(31,32)33/h3-14,25-26,34H,1-2,15-18H2
InChIKeyVKCYUALNBHNYFS-UHFFFAOYSA-N
XLogP6.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one?
The IUPAC name of 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one (CID 10145457) is 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one.
What is the SMILES notation for 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one?
The canonical SMILES for 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one is O=C(C(O)Cc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one?
The InChIKey is VKCYUALNBHNYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3O5S/c29-22-9-5-20(6-10-22)25(21-7-11-23(30)12-8-21)2-1-16-39(36,37)17-15-38-24-13-3-19(4-14-24)18-26(34)27(35)28(31,32)33/h3-14,25-26,34H,1-2,15-18H2.
What are the key properties of 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one?
4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one has a molecular weight of 603.49 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-hydroxybutan-2-one is sourced from PubChem (CID 10145457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).