[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate

C32H29F5O5S2 — CID 87181444

IUPAC[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H29F5O5S2/c1-30(2,3)24-19-21-27(22-20-24)43(25-15-9-5-10-16-25,26-17-11-6-12-18-26)42-44(39,40)32(36,37)29(31(33,34)35)41-28(38)23-13-7-4-8-14-23/h4-22,29H,1-3H3
InChIKeyKZZJFDHJIWTWJV-UHFFFAOYSA-N
MW652.70 g/mol
LogP8.91
Rot. Bonds9

About [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate

[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate (PubChem CID 87181444) has the molecular formula C32H29F5O5S2 and a molecular weight of 652.70 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
PubChem CID87181444
Molecular FormulaC32H29F5O5S2
Molecular Weight652.70 g/mol
Exact Mass652.14
IUPAC Name[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H29F5O5S2/c1-30(2,3)24-19-21-27(22-20-24)43(25-15-9-5-10-16-25,26-17-11-6-12-18-26)42-44(39,40)32(36,37)29(31(33,34)35)41-28(38)23-13-7-4-8-14-23/h4-22,29H,1-3H3
InChIKeyKZZJFDHJIWTWJV-UHFFFAOYSA-N
XLogP8.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
The IUPAC name of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate (CID 87181444) is [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate.
What is the SMILES notation for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
The canonical SMILES for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
The InChIKey is KZZJFDHJIWTWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5O5S2/c1-30(2,3)24-19-21-27(22-20-24)43(25-15-9-5-10-16-25,26-17-11-6-12-18-26)42-44(39,40)32(36,37)29(31(33,34)35)41-28(38)23-13-7-4-8-14-23/h4-22,29H,1-3H3.
What are the key properties of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate?
[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate has a molecular weight of 652.70 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate is sourced from PubChem (CID 87181444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).