dicesium;2-(2-nonylphenyl)oxirane;sulfate

C17H26Cs2O5S — CID 173298779

IUPACdicesium;2-(2-nonylphenyl)oxirane;sulfate
SMILESCCCCCCCCCc1ccccc1C1CO1.O=S(=O)([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C17H26O.2Cs.H2O4S/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)17-14-18-17;;;1-5(2,3)4/h9-10,12-13,17H,2-8,11,14H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyIHKBDRKWCMMFJE-UHFFFAOYSA-L
MW608.27 g/mol
LogP-2.28
Rot. Bonds9

About dicesium;2-(2-nonylphenyl)oxirane;sulfate

dicesium;2-(2-nonylphenyl)oxirane;sulfate (PubChem CID 173298779) has the molecular formula C17H26Cs2O5S and a molecular weight of 608.27 g/mol. Its IUPAC name is dicesium;2-(2-nonylphenyl)oxirane;sulfate.

Molecular Properties

Compound Namedicesium;2-(2-nonylphenyl)oxirane;sulfate
PubChem CID173298779
Molecular FormulaC17H26Cs2O5S
Molecular Weight608.27 g/mol
Exact Mass607.96
IUPAC Namedicesium;2-(2-nonylphenyl)oxirane;sulfate
SMILESCCCCCCCCCc1ccccc1C1CO1.O=S(=O)([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C17H26O.2Cs.H2O4S/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)17-14-18-17;;;1-5(2,3)4/h9-10,12-13,17H,2-8,11,14H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyIHKBDRKWCMMFJE-UHFFFAOYSA-L
XLogP-2.28
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.27
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-di(nonyl)phenyl]oxirane
CID 175147820
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sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
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bis(2-nonadecylphenyl)iodanium
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magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
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CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
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Frequently Asked Questions

What is the IUPAC name of dicesium;2-(2-nonylphenyl)oxirane;sulfate?
The IUPAC name of dicesium;2-(2-nonylphenyl)oxirane;sulfate (CID 173298779) is dicesium;2-(2-nonylphenyl)oxirane;sulfate.
What is the SMILES notation for dicesium;2-(2-nonylphenyl)oxirane;sulfate?
The canonical SMILES for dicesium;2-(2-nonylphenyl)oxirane;sulfate is CCCCCCCCCc1ccccc1C1CO1.O=S(=O)([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;2-(2-nonylphenyl)oxirane;sulfate?
The InChIKey is IHKBDRKWCMMFJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H26O.2Cs.H2O4S/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)17-14-18-17;;;1-5(2,3)4/h9-10,12-13,17H,2-8,11,14H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of dicesium;2-(2-nonylphenyl)oxirane;sulfate?
dicesium;2-(2-nonylphenyl)oxirane;sulfate has a molecular weight of 608.27 g/mol, XLogP of -2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2-(2-nonylphenyl)oxirane;sulfate is sourced from PubChem (CID 173298779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).