bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane

C32H48O6P2S2 — CID 10876046

IUPACbis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)[PH+]2CC[PH+]1C2CCCC1CCC2.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H32P2.2C7H8O3S/c1-5-15-7-2-8-16(6-1)19(15)13-14-20-17-9-3-10-18(20)12-4-11-17;2*1-6-2-4-7(5-3-6)11(8,9)10/h15-18H,1-14H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyFPQRQVZLZBAQFF-UHFFFAOYSA-N
MW654.81 g/mol
LogP7.42
Rot. Bonds5

About bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane

bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane (PubChem CID 10876046) has the molecular formula C32H48O6P2S2 and a molecular weight of 654.81 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
PubChem CID10876046
Molecular FormulaC32H48O6P2S2
Molecular Weight654.81 g/mol
Exact Mass654.24
IUPAC Namebis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)[PH+]2CC[PH+]1C2CCCC1CCC2.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H32P2.2C7H8O3S/c1-5-15-7-2-8-16(6-1)19(15)13-14-20-17-9-3-10-18(20)12-4-11-17;2*1-6-2-4-7(5-3-6)11(8,9)10/h15-18H,1-14H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyFPQRQVZLZBAQFF-UHFFFAOYSA-N
XLogP7.42
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane?
The IUPAC name of bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane (CID 10876046) is bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane.
What is the SMILES notation for bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane?
The canonical SMILES for bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane is C1CC2CCCC(C1)[PH+]2CC[PH+]1C2CCCC1CCC2.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane?
The InChIKey is FPQRQVZLZBAQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32P2.2C7H8O3S/c1-5-15-7-2-8-16(6-1)19(15)13-14-20-17-9-3-10-18(20)12-4-11-17;2*1-6-2-4-7(5-3-6)11(8,9)10/h15-18H,1-14H2;2*2-5H,1H3,(H,8,9,10).
What are the key properties of bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane?
bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane has a molecular weight of 654.81 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);9-[2-(9-phosphoniabicyclo[3.3.1]nonan-9-yl)ethyl]-9-phosphoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 10876046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).