decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid

C39H70O3S — CID 175179213

IUPACdecakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
SMILESC=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H10O3S.10C3H6/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;10*1-3-2/h2-4,6-7H,1,5H2,(H,10,11,12);10*3H,1H2,2H3
InChIKeyXDFJYPRRAMACRK-UHFFFAOYSA-N
MW619.05 g/mol
LogP13.58
Rot. Bonds3

About decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid

decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid (PubChem CID 175179213) has the molecular formula C39H70O3S and a molecular weight of 619.05 g/mol. Its IUPAC name is decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Namedecakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
PubChem CID175179213
Molecular FormulaC39H70O3S
Molecular Weight619.05 g/mol
Exact Mass618.50
IUPAC Namedecakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
SMILESC=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H10O3S.10C3H6/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;10*1-3-2/h2-4,6-7H,1,5H2,(H,10,11,12);10*3H,1H2,2H3
InChIKeyXDFJYPRRAMACRK-UHFFFAOYSA-N
XLogP13.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.05
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid?
The IUPAC name of decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid (CID 175179213) is decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid is C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CC.C=CCc1ccccc1S(=O)(=O)O.
What is the InChIKey of decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid?
The InChIKey is XDFJYPRRAMACRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.10C3H6/c1-2-5-8-6-3-4-7-9(8)13(10,11)12;10*1-3-2/h2-4,6-7H,1,5H2,(H,10,11,12);10*3H,1H2,2H3.
What are the key properties of decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid?
decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid has a molecular weight of 619.05 g/mol, XLogP of 13.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 175179213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).