3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid

C32H46O7S — CID 89230077

IUPAC3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid
SMILESCC1CC2CC(C)CC(COC(=O)c3cc(C(=O)OCC45CC(C)CC(CC(C)C4)C5)cc(S(=O)(=O)O)c3)(C1)C2
InChIInChI=1S/C32H46O7S/c1-20-5-24-6-21(2)13-31(12-20,16-24)18-38-29(33)26-9-27(11-28(10-26)40(35,36)37)30(34)39-19-32-14-22(3)7-25(17-32)8-23(4)15-32/h9-11,20-25H,5-8,12-19H2,1-4H3,(H,35,36,37)
InChIKeyPTPUAQLMCARFRS-UHFFFAOYSA-N
MW574.78 g/mol
LogP6.95
Rot. Bonds7

About 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid

3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid (PubChem CID 89230077) has the molecular formula C32H46O7S and a molecular weight of 574.78 g/mol. Its IUPAC name is 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid
PubChem CID89230077
Molecular FormulaC32H46O7S
Molecular Weight574.78 g/mol
Exact Mass574.30
IUPAC Name3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid
SMILESCC1CC2CC(C)CC(COC(=O)c3cc(C(=O)OCC45CC(C)CC(CC(C)C4)C5)cc(S(=O)(=O)O)c3)(C1)C2
InChIInChI=1S/C32H46O7S/c1-20-5-24-6-21(2)13-31(12-20,16-24)18-38-29(33)26-9-27(11-28(10-26)40(35,36)37)30(34)39-19-32-14-22(3)7-25(17-32)8-23(4)15-32/h9-11,20-25H,5-8,12-19H2,1-4H3,(H,35,36,37)
InChIKeyPTPUAQLMCARFRS-UHFFFAOYSA-N
XLogP6.95
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid (CID 89230077) is 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid is CC1CC2CC(C)CC(COC(=O)c3cc(C(=O)OCC45CC(C)CC(CC(C)C4)C5)cc(S(=O)(=O)O)c3)(C1)C2.
What is the InChIKey of 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid?
The InChIKey is PTPUAQLMCARFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7S/c1-20-5-24-6-21(2)13-31(12-20,16-24)18-38-29(33)26-9-27(11-28(10-26)40(35,36)37)30(34)39-19-32-14-22(3)7-25(17-32)8-23(4)15-32/h9-11,20-25H,5-8,12-19H2,1-4H3,(H,35,36,37).
What are the key properties of 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid?
3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid has a molecular weight of 574.78 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 89230077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).