[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate

C31H26F6O6S3 — CID 87246899

IUPAC[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate
SMILESCC(CC(S(c1ccccc1)(c1ccccc1)c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C31H26F6O6S3/c1-23(43-28(38)24-14-6-2-7-15-24)22-29(45(39,40)30(32,33)34,46(41,42)31(35,36)37)44(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,23H,22H2,1H3
InChIKeyBCDMJBNFLHYCPV-UHFFFAOYSA-N
MW704.73 g/mol
LogP8.13
Rot. Bonds10

About [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate

[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate (PubChem CID 87246899) has the molecular formula C31H26F6O6S3 and a molecular weight of 704.73 g/mol. Its IUPAC name is [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate.

Molecular Properties

Compound Name[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate
PubChem CID87246899
Molecular FormulaC31H26F6O6S3
Molecular Weight704.73 g/mol
Exact Mass704.08
IUPAC Name[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate
SMILESCC(CC(S(c1ccccc1)(c1ccccc1)c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C31H26F6O6S3/c1-23(43-28(38)24-14-6-2-7-15-24)22-29(45(39,40)30(32,33)34,46(41,42)31(35,36)37)44(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,23H,22H2,1H3
InChIKeyBCDMJBNFLHYCPV-UHFFFAOYSA-N
XLogP8.13
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate?
The IUPAC name of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate (CID 87246899) is [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate.
What is the SMILES notation for [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate?
The canonical SMILES for [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate is CC(CC(S(c1ccccc1)(c1ccccc1)c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate?
The InChIKey is BCDMJBNFLHYCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O6S3/c1-23(43-28(38)24-14-6-2-7-15-24)22-29(45(39,40)30(32,33)34,46(41,42)31(35,36)37)44(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,23H,22H2,1H3.
What are the key properties of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate?
[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate has a molecular weight of 704.73 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] benzoate is sourced from PubChem (CID 87246899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).