ethane;pentakis(propane-1-sulfonic acid)

C25H70O15S5 — CID 158893831

IUPACethane;pentakis(propane-1-sulfonic acid)
SMILESCC.CC.CC.CC.CC.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/5C3H8O3S.5C2H6/c5*1-2-3-7(4,5)6;5*1-2/h5*2-3H2,1H3,(H,4,5,6);5*1-2H3
InChIKeyJEORRHLEYWLXSU-UHFFFAOYSA-N
MW771.15 g/mol
LogP6.55
Rot. Bonds10

About ethane;pentakis(propane-1-sulfonic acid)

ethane;pentakis(propane-1-sulfonic acid) (PubChem CID 158893831) has the molecular formula C25H70O15S5 and a molecular weight of 771.15 g/mol. Its IUPAC name is ethane;pentakis(propane-1-sulfonic acid).

Molecular Properties

Compound Nameethane;pentakis(propane-1-sulfonic acid)
PubChem CID158893831
Molecular FormulaC25H70O15S5
Molecular Weight771.15 g/mol
Exact Mass770.33
IUPAC Nameethane;pentakis(propane-1-sulfonic acid)
SMILESCC.CC.CC.CC.CC.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/5C3H8O3S.5C2H6/c5*1-2-3-7(4,5)6;5*1-2/h5*2-3H2,1H3,(H,4,5,6);5*1-2H3
InChIKeyJEORRHLEYWLXSU-UHFFFAOYSA-N
XLogP6.55
TPSA271.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.15
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 121393600
CID 121393600
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Frequently Asked Questions

What is the IUPAC name of ethane;pentakis(propane-1-sulfonic acid)?
The IUPAC name of ethane;pentakis(propane-1-sulfonic acid) (CID 158893831) is ethane;pentakis(propane-1-sulfonic acid).
What is the SMILES notation for ethane;pentakis(propane-1-sulfonic acid)?
The canonical SMILES for ethane;pentakis(propane-1-sulfonic acid) is CC.CC.CC.CC.CC.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.
What is the InChIKey of ethane;pentakis(propane-1-sulfonic acid)?
The InChIKey is JEORRHLEYWLXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/5C3H8O3S.5C2H6/c5*1-2-3-7(4,5)6;5*1-2/h5*2-3H2,1H3,(H,4,5,6);5*1-2H3.
What are the key properties of ethane;pentakis(propane-1-sulfonic acid)?
ethane;pentakis(propane-1-sulfonic acid) has a molecular weight of 771.15 g/mol, XLogP of 6.55, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pentakis(propane-1-sulfonic acid) is sourced from PubChem (CID 158893831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).