2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid

C32H34O14S6 — CID 123908922

IUPAC2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(S(=O)(=O)C(C)(C)C)cc4)cc3)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C32H34O14S6/c1-31(2,3)27-17-15-25(19-29(27)51(41,42)43)48(35,36)26-16-18-28(30(20-26)52(44,45)46)49(37,38)23-9-7-21(8-10-23)47(33,34)22-11-13-24(14-12-22)50(39,40)32(4,5)6/h7-20H,1-6H3,(H,41,42,43)(H,44,45,46)
InChIKeyXOGMLASIRPJPIT-UHFFFAOYSA-N
MW835.01 g/mol
LogP4.55
Rot. Bonds9

About 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid

2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid (PubChem CID 123908922) has the molecular formula C32H34O14S6 and a molecular weight of 835.01 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid
PubChem CID123908922
Molecular FormulaC32H34O14S6
Molecular Weight835.01 g/mol
Exact Mass834.03
IUPAC Name2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(S(=O)(=O)C(C)(C)C)cc4)cc3)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C32H34O14S6/c1-31(2,3)27-17-15-25(19-29(27)51(41,42)43)48(35,36)26-16-18-28(30(20-26)52(44,45)46)49(37,38)23-9-7-21(8-10-23)47(33,34)22-11-13-24(14-12-22)50(39,40)32(4,5)6/h7-20H,1-6H3,(H,41,42,43)(H,44,45,46)
InChIKeyXOGMLASIRPJPIT-UHFFFAOYSA-N
XLogP4.55
TPSA245.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 144898568
5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
CID 167263436
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
CID 89065484
2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid
CID 89042654
CID 131852252
CID 131852252
3-bromo-4-tert-butylbenzenesulfonic acid
CID 58734579
but-1-ene;2-(4-tert-butyl-2-sulfanylphenyl)-5-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]benzenesulfonic acid;formaldehyde
CID 144898566
1-(4-tert-butylsulfonylphenyl)ethanone
CID 21402495
2-(2-methylbutan-2-yl)-5-[4-[4-(3-methylpentan-3-yloxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 89031187
4-tert-butyl-3-propylbenzenesulfonic acid
CID 141172915
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid (CID 123908922) is 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid is CC(C)(C)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(S(=O)(=O)C(C)(C)C)cc4)cc3)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid?
The InChIKey is XOGMLASIRPJPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O14S6/c1-31(2,3)27-17-15-25(19-29(27)51(41,42)43)48(35,36)26-16-18-28(30(20-26)52(44,45)46)49(37,38)23-9-7-21(8-10-23)47(33,34)22-11-13-24(14-12-22)50(39,40)32(4,5)6/h7-20H,1-6H3,(H,41,42,43)(H,44,45,46).
What are the key properties of 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid?
2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid has a molecular weight of 835.01 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 123908922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).