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

C29H29Cl2F3O5S — CID 10304487

IUPAC4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one
SMILESCOC(Cc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C29H29Cl2F3O5S/c1-38-27(28(35)29(32,33)34)19-20-4-14-25(15-5-20)39-16-18-40(36,37)17-2-3-26(21-6-10-23(30)11-7-21)22-8-12-24(31)13-9-22/h4-15,26-27H,2-3,16-19H2,1H3
InChIKeyPUNUGSSQMPWOGB-UHFFFAOYSA-N
MW617.51 g/mol
LogP7.09
Rot. Bonds14

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

4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one (PubChem CID 10304487) has the molecular formula C29H29Cl2F3O5S and a molecular weight of 617.51 g/mol. Its IUPAC name is 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one
PubChem CID10304487
Molecular FormulaC29H29Cl2F3O5S
Molecular Weight617.51 g/mol
Exact Mass616.11
IUPAC Name4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one
SMILESCOC(Cc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C29H29Cl2F3O5S/c1-38-27(28(35)29(32,33)34)19-20-4-14-25(15-5-20)39-16-18-40(36,37)17-2-3-26(21-6-10-23(30)11-7-21)22-8-12-24(31)13-9-22/h4-15,26-27H,2-3,16-19H2,1H3
InChIKeyPUNUGSSQMPWOGB-UHFFFAOYSA-N
XLogP7.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.51
LogP ≤ 57.09
H-Bond Donors ≤ 50
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-methoxybutan-2-one?
The IUPAC name of 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one (CID 10304487) is 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one.
What is the SMILES notation for 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one?
The canonical SMILES for 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one is COC(Cc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)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-methoxybutan-2-one?
The InChIKey is PUNUGSSQMPWOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F3O5S/c1-38-27(28(35)29(32,33)34)19-20-4-14-25(15-5-20)39-16-18-40(36,37)17-2-3-26(21-6-10-23(30)11-7-21)22-8-12-24(31)13-9-22/h4-15,26-27H,2-3,16-19H2,1H3.
What are the key properties of 4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluoro-3-methoxybutan-2-one?
4-[4-[2-[4,4-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 7.09, 14 rotatable bonds, 0 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-methoxybutan-2-one is sourced from PubChem (CID 10304487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).