[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate

C34H25F5O5S2 — CID 87275028

IUPAC[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H25F5O5S2/c35-33(36,37)32(43-31(40)27-23-21-26(22-24-27)25-13-5-1-6-14-25)34(38,39)46(41,42)44-45(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24,32H
InChIKeyFBHQPUGQKDYMNB-UHFFFAOYSA-N
MW672.69 g/mol
LogP9.28
Rot. Bonds10

About [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate (PubChem CID 87275028) has the molecular formula C34H25F5O5S2 and a molecular weight of 672.69 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate
PubChem CID87275028
Molecular FormulaC34H25F5O5S2
Molecular Weight672.69 g/mol
Exact Mass672.11
IUPAC Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H25F5O5S2/c35-33(36,37)32(43-31(40)27-23-21-26(22-24-27)25-13-5-1-6-14-25)34(38,39)46(41,42)44-45(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24,32H
InChIKeyFBHQPUGQKDYMNB-UHFFFAOYSA-N
XLogP9.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate (CID 87275028) is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate?
The InChIKey is FBHQPUGQKDYMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F5O5S2/c35-33(36,37)32(43-31(40)27-23-21-26(22-24-27)25-13-5-1-6-14-25)34(38,39)46(41,42)44-45(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24,32H.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate?
[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate has a molecular weight of 672.69 g/mol, XLogP of 9.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-phenylbenzoate is sourced from PubChem (CID 87275028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).