[4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate

C29H22F6O6S2 — CID 22572310

IUPAC[4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate
SMILESCc1cc(C(c2ccc(OS(=O)(=O)c3ccccc3)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H22F6O6S2/c1-19-17-21(13-15-25(19)40-42(36,37)23-9-5-3-6-10-23)27(28(30,31)32,29(33,34)35)22-14-16-26(20(2)18-22)41-43(38,39)24-11-7-4-8-12-24/h3-18H,1-2H3
InChIKeyMLKXWOWJUBZKPD-UHFFFAOYSA-N
MW644.61 g/mol
LogP7.25
Rot. Bonds8

About [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate

[4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate (PubChem CID 22572310) has the molecular formula C29H22F6O6S2 and a molecular weight of 644.61 g/mol. Its IUPAC name is [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate
PubChem CID22572310
Molecular FormulaC29H22F6O6S2
Molecular Weight644.61 g/mol
Exact Mass644.08
IUPAC Name[4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate
SMILESCc1cc(C(c2ccc(OS(=O)(=O)c3ccccc3)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H22F6O6S2/c1-19-17-21(13-15-25(19)40-42(36,37)23-9-5-3-6-10-23)27(28(30,31)32,29(33,34)35)22-14-16-26(20(2)18-22)41-43(38,39)24-11-7-4-8-12-24/h3-18H,1-2H3
InChIKeyMLKXWOWJUBZKPD-UHFFFAOYSA-N
XLogP7.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate?
The IUPAC name of [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate (CID 22572310) is [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate is Cc1cc(C(c2ccc(OS(=O)(=O)c3ccccc3)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate?
The InChIKey is MLKXWOWJUBZKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O6S2/c1-19-17-21(13-15-25(19)40-42(36,37)23-9-5-3-6-10-23)27(28(30,31)32,29(33,34)35)22-14-16-26(20(2)18-22)41-43(38,39)24-11-7-4-8-12-24/h3-18H,1-2H3.
What are the key properties of [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate?
[4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate has a molecular weight of 644.61 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(benzenesulfonyloxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] benzenesulfonate is sourced from PubChem (CID 22572310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).