4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one

C27H26Cl2F2O4S — CID 10144118

IUPAC4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one
SMILESCC(=O)C(F)(F)Cc1ccc(OCCS(=O)CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26Cl2F2O4S/c1-19(32)27(30,31)18-20-2-12-25(13-3-20)34-14-16-36(33)17-15-35-26(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h2-13,26H,14-18H2,1H3
InChIKeyQVCHZYQBMDZKEL-UHFFFAOYSA-N
MW555.47 g/mol
LogP6.69
Rot. Bonds13

About 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one

4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one (PubChem CID 10144118) has the molecular formula C27H26Cl2F2O4S and a molecular weight of 555.47 g/mol. Its IUPAC name is 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one
PubChem CID10144118
Molecular FormulaC27H26Cl2F2O4S
Molecular Weight555.47 g/mol
Exact Mass554.09
IUPAC Name4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one
SMILESCC(=O)C(F)(F)Cc1ccc(OCCS(=O)CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26Cl2F2O4S/c1-19(32)27(30,31)18-20-2-12-25(13-3-20)34-14-16-36(33)17-15-35-26(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h2-13,26H,14-18H2,1H3
InChIKeyQVCHZYQBMDZKEL-UHFFFAOYSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one?
The IUPAC name of 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one (CID 10144118) is 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one.
What is the SMILES notation for 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one?
The canonical SMILES for 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one is CC(=O)C(F)(F)Cc1ccc(OCCS(=O)CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one?
The InChIKey is QVCHZYQBMDZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F2O4S/c1-19(32)27(30,31)18-20-2-12-25(13-3-20)34-14-16-36(33)17-15-35-26(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h2-13,26H,14-18H2,1H3.
What are the key properties of 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one?
4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one has a molecular weight of 555.47 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfinyl]ethoxy]phenyl]-3,3-difluorobutan-2-one is sourced from PubChem (CID 10144118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).