5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid

C37H48O6S2 — CID 150447171

IUPAC5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)(=O)c1c(C23CCC(CC2)C3)cc(C23CCC(CC2)C3)cc1C12CCC(CC1)C2
InChIInChI=1S/C37H48O6S2/c1-23(2)29-19-32(24(3)16-33(29)44(38,39)40)43-45(41,42)34-30(36-12-6-26(21-36)7-13-36)17-28(35-10-4-25(20-35)5-11-35)18-31(34)37-14-8-27(22-37)9-15-37/h16-19,23,25-27H,4-15,20-22H2,1-3H3,(H,38,39,40)
InChIKeyHMZXLANSOBPVGL-UHFFFAOYSA-N
MW652.92 g/mol
LogP8.63
Rot. Bonds8

About 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid

5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 150447171) has the molecular formula C37H48O6S2 and a molecular weight of 652.92 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID150447171
Molecular FormulaC37H48O6S2
Molecular Weight652.92 g/mol
Exact Mass652.29
IUPAC Name5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)(=O)c1c(C23CCC(CC2)C3)cc(C23CCC(CC2)C3)cc1C12CCC(CC1)C2
InChIInChI=1S/C37H48O6S2/c1-23(2)29-19-32(24(3)16-33(29)44(38,39)40)43-45(41,42)34-30(36-12-6-26(21-36)7-13-36)17-28(35-10-4-25(20-35)5-11-35)18-31(34)37-14-8-27(22-37)9-15-37/h16-19,23,25-27H,4-15,20-22H2,1-3H3,(H,38,39,40)
InChIKeyHMZXLANSOBPVGL-UHFFFAOYSA-N
XLogP8.63
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid (CID 150447171) is 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)(=O)c1c(C23CCC(CC2)C3)cc(C23CCC(CC2)C3)cc1C12CCC(CC1)C2.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is HMZXLANSOBPVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O6S2/c1-23(2)29-19-32(24(3)16-33(29)44(38,39)40)43-45(41,42)34-30(36-12-6-26(21-36)7-13-36)17-28(35-10-4-25(20-35)5-11-35)18-31(34)37-14-8-27(22-37)9-15-37/h16-19,23,25-27H,4-15,20-22H2,1-3H3,(H,38,39,40).
What are the key properties of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 652.92 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 150447171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).