bis(1-formylcyclohexyl) pentane-1,5-disulfonate

C19H32O8S2 — CID 152823078

IUPACbis(1-formylcyclohexyl) pentane-1,5-disulfonate
SMILESO=CC1(OS(=O)(=O)CCCCCS(=O)(=O)OC2(C=O)CCCCC2)CCCCC1
InChIInChI=1S/C19H32O8S2/c20-16-18(10-4-1-5-11-18)26-28(22,23)14-8-3-9-15-29(24,25)27-19(17-21)12-6-2-7-13-19/h16-17H,1-15H2
InChIKeySUHCHSYSZJDFHB-UHFFFAOYSA-N
MW452.59 g/mol
LogP2.65
Rot. Bonds12

About bis(1-formylcyclohexyl) pentane-1,5-disulfonate

bis(1-formylcyclohexyl) pentane-1,5-disulfonate (PubChem CID 152823078) has the molecular formula C19H32O8S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is bis(1-formylcyclohexyl) pentane-1,5-disulfonate.

Molecular Properties

Compound Namebis(1-formylcyclohexyl) pentane-1,5-disulfonate
PubChem CID152823078
Molecular FormulaC19H32O8S2
Molecular Weight452.59 g/mol
Exact Mass452.15
IUPAC Namebis(1-formylcyclohexyl) pentane-1,5-disulfonate
SMILESO=CC1(OS(=O)(=O)CCCCCS(=O)(=O)OC2(C=O)CCCCC2)CCCCC1
InChIInChI=1S/C19H32O8S2/c20-16-18(10-4-1-5-11-18)26-28(22,23)14-8-3-9-15-29(24,25)27-19(17-21)12-6-2-7-13-19/h16-17H,1-15H2
InChIKeySUHCHSYSZJDFHB-UHFFFAOYSA-N
XLogP2.65
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-formylcyclohexyl) pentane-1,5-disulfonate?
The IUPAC name of bis(1-formylcyclohexyl) pentane-1,5-disulfonate (CID 152823078) is bis(1-formylcyclohexyl) pentane-1,5-disulfonate.
What is the SMILES notation for bis(1-formylcyclohexyl) pentane-1,5-disulfonate?
The canonical SMILES for bis(1-formylcyclohexyl) pentane-1,5-disulfonate is O=CC1(OS(=O)(=O)CCCCCS(=O)(=O)OC2(C=O)CCCCC2)CCCCC1.
What is the InChIKey of bis(1-formylcyclohexyl) pentane-1,5-disulfonate?
The InChIKey is SUHCHSYSZJDFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8S2/c20-16-18(10-4-1-5-11-18)26-28(22,23)14-8-3-9-15-29(24,25)27-19(17-21)12-6-2-7-13-19/h16-17H,1-15H2.
What are the key properties of bis(1-formylcyclohexyl) pentane-1,5-disulfonate?
bis(1-formylcyclohexyl) pentane-1,5-disulfonate has a molecular weight of 452.59 g/mol, XLogP of 2.65, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-formylcyclohexyl) pentane-1,5-disulfonate is sourced from PubChem (CID 152823078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).