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

C29H29Cl2F3O5S — CID 18475012

IUPAC4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one
SMILESCCCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)S(=O)(=O)CCOc1ccc(CC(OC)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H29Cl2F3O5S/c1-3-16-28(21-6-10-23(30)11-7-21,22-8-12-24(31)13-9-22)40(36,37)18-17-39-25-14-4-20(5-15-25)19-26(38-2)27(35)29(32,33)34/h4-15,26H,3,16-19H2,1-2H3
InChIKeyQLJWCSHBSQZGMN-UHFFFAOYSA-N
MW617.51 g/mol
LogP7.22
Rot. Bonds13

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

4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one (PubChem CID 18475012) has the molecular formula C29H29Cl2F3O5S and a molecular weight of 617.51 g/mol. Its IUPAC name is 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one
PubChem CID18475012
Molecular FormulaC29H29Cl2F3O5S
Molecular Weight617.51 g/mol
Exact Mass616.11
IUPAC Name4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one
SMILESCCCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)S(=O)(=O)CCOc1ccc(CC(OC)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C29H29Cl2F3O5S/c1-3-16-28(21-6-10-23(30)11-7-21,22-8-12-24(31)13-9-22)40(36,37)18-17-39-25-14-4-20(5-15-25)19-26(38-2)27(35)29(32,33)34/h4-15,26H,3,16-19H2,1-2H3
InChIKeyQLJWCSHBSQZGMN-UHFFFAOYSA-N
XLogP7.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.51
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one?
The IUPAC name of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one (CID 18475012) is 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one.
What is the SMILES notation for 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one?
The canonical SMILES for 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one is CCCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)S(=O)(=O)CCOc1ccc(CC(OC)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one?
The InChIKey is QLJWCSHBSQZGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F3O5S/c1-3-16-28(21-6-10-23(30)11-7-21,22-8-12-24(31)13-9-22)40(36,37)18-17-39-25-14-4-20(5-15-25)19-26(38-2)27(35)29(32,33)34/h4-15,26H,3,16-19H2,1-2H3.
What are the key properties of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one?
4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one has a molecular weight of 617.51 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one is sourced from PubChem (CID 18475012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).