bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate

C26H38O8S2 — CID 89027597

IUPACbis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3cccc(S(=O)(=O)OC4CC5CC(C5(C)C)C4(C)O)c3)C(C)(O)C1C2
InChIInChI=1S/C26H38O8S2/c1-23(2)15-10-19(23)25(5,27)21(12-15)33-35(29,30)17-8-7-9-18(14-17)36(31,32)34-22-13-16-11-20(24(16,3)4)26(22,6)28/h7-9,14-16,19-22,27-28H,10-13H2,1-6H3
InChIKeyNEARKKXDXYYPFF-UHFFFAOYSA-N
MW542.72 g/mol
LogP3.47
Rot. Bonds6

About bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate

bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate (PubChem CID 89027597) has the molecular formula C26H38O8S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate
PubChem CID89027597
Molecular FormulaC26H38O8S2
Molecular Weight542.72 g/mol
Exact Mass542.20
IUPAC Namebis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3cccc(S(=O)(=O)OC4CC5CC(C5(C)C)C4(C)O)c3)C(C)(O)C1C2
InChIInChI=1S/C26H38O8S2/c1-23(2)15-10-19(23)25(5,27)21(12-15)33-35(29,30)17-8-7-9-18(14-17)36(31,32)34-22-13-16-11-20(24(16,3)4)26(22,6)28/h7-9,14-16,19-22,27-28H,10-13H2,1-6H3
InChIKeyNEARKKXDXYYPFF-UHFFFAOYSA-N
XLogP3.47
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate?
The IUPAC name of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate (CID 89027597) is bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate.
What is the SMILES notation for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate?
The canonical SMILES for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate is CC1(C)C2CC(OS(=O)(=O)c3cccc(S(=O)(=O)OC4CC5CC(C5(C)C)C4(C)O)c3)C(C)(O)C1C2.
What is the InChIKey of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate?
The InChIKey is NEARKKXDXYYPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8S2/c1-23(2)15-10-19(23)25(5,27)21(12-15)33-35(29,30)17-8-7-9-18(14-17)36(31,32)34-22-13-16-11-20(24(16,3)4)26(22,6)28/h7-9,14-16,19-22,27-28H,10-13H2,1-6H3.
What are the key properties of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate?
bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate has a molecular weight of 542.72 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) benzene-1,3-disulfonate is sourced from PubChem (CID 89027597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).