1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)

C50H36F6O14S7 — CID 22630658

IUPAC1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)
SMILESO=S(=O)(O)c1ccccc1C(F)(F)F.O=S(=O)(O)c1ccccc1C(F)(F)F.O=S(=O)(c1ccccc1)c1cccc(Sc2cccc(S(=O)(=O)c3ccccc3)c2S(=O)(=O)c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H26O8S5.2C7H5F3O3S/c37-46(38,27-15-5-1-6-16-27)33-25-13-23-31(35(33)48(41,42)29-19-9-3-10-20-29)45-32-24-14-26-34(47(39,40)28-17-7-2-8-18-28)36(32)49(43,44)30-21-11-4-12-22-30;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-26H;2*1-4H,(H,11,12,13)
InChIKeyGLDBQOKAQWFIMT-UHFFFAOYSA-N
MW1199.28 g/mol
LogP11.07
Rot. Bonds12

About 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)

1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid) (PubChem CID 22630658) has the molecular formula C50H36F6O14S7 and a molecular weight of 1199.28 g/mol. Its IUPAC name is 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid).

Molecular Properties

Compound Name1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)
PubChem CID22630658
Molecular FormulaC50H36F6O14S7
Molecular Weight1199.28 g/mol
Exact Mass1198.01
IUPAC Name1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)
SMILESO=S(=O)(O)c1ccccc1C(F)(F)F.O=S(=O)(O)c1ccccc1C(F)(F)F.O=S(=O)(c1ccccc1)c1cccc(Sc2cccc(S(=O)(=O)c3ccccc3)c2S(=O)(=O)c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H26O8S5.2C7H5F3O3S/c37-46(38,27-15-5-1-6-16-27)33-25-13-23-31(35(33)48(41,42)29-19-9-3-10-20-29)45-32-24-14-26-34(47(39,40)28-17-7-2-8-18-28)36(32)49(43,44)30-21-11-4-12-22-30;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-26H;2*1-4H,(H,11,12,13)
InChIKeyGLDBQOKAQWFIMT-UHFFFAOYSA-N
XLogP11.07
TPSA245.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.28
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)?
The IUPAC name of 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid) (CID 22630658) is 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid).
What is the SMILES notation for 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)?
The canonical SMILES for 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid) is O=S(=O)(O)c1ccccc1C(F)(F)F.O=S(=O)(O)c1ccccc1C(F)(F)F.O=S(=O)(c1ccccc1)c1cccc(Sc2cccc(S(=O)(=O)c3ccccc3)c2S(=O)(=O)c2ccccc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)?
The InChIKey is GLDBQOKAQWFIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O8S5.2C7H5F3O3S/c37-46(38,27-15-5-1-6-16-27)33-25-13-23-31(35(33)48(41,42)29-19-9-3-10-20-29)45-32-24-14-26-34(47(39,40)28-17-7-2-8-18-28)36(32)49(43,44)30-21-11-4-12-22-30;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-26H;2*1-4H,(H,11,12,13).
What are the key properties of 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)?
1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid) has a molecular weight of 1199.28 g/mol, XLogP of 11.07, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid) is sourced from PubChem (CID 22630658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).