3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane

C42H86O2S — CID 169224285

IUPAC3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
SMILESCCCCCCCCCCCCCCCCCC(C)(CC)S(=O)(=O)C(C)(CC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O2S/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(5,9-3)45(43,44)42(6,10-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h7-40H2,1-6H3
InChIKeyIOJBWGLZIGCWAT-UHFFFAOYSA-N
MW655.22 g/mol
LogP15.26
Rot. Bonds36

About 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane

3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane (PubChem CID 169224285) has the molecular formula C42H86O2S and a molecular weight of 655.22 g/mol. Its IUPAC name is 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane.

Molecular Properties

Compound Name3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
PubChem CID169224285
Molecular FormulaC42H86O2S
Molecular Weight655.22 g/mol
Exact Mass654.63
IUPAC Name3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
SMILESCCCCCCCCCCCCCCCCCC(C)(CC)S(=O)(=O)C(C)(CC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O2S/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(5,9-3)45(43,44)42(6,10-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h7-40H2,1-6H3
InChIKeyIOJBWGLZIGCWAT-UHFFFAOYSA-N
XLogP15.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.22
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-amino-2-methylheptane-2-sulfonic acid
CID 86229774
1-(7-methyltetradecan-7-ylsulfonyl)piperidine
CID 146587233
3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate
CID 141244074
3-methyl-1-(methylamino)pentadecane-3-sulfonic acid
CID 141244071
3-ethyl-3-methyltetradecane
CID 54159558
3-ethyl-3-methyldecane
CID 545661
3,3-dimethylpentadecane
CID 86034940
3-ethyl-3-methyldodecane
CID 56619966
3,3-dimethyldodecane
CID 15930786
2,2-dimethylnonane;fluoromethane
CID 158057771

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane?
The IUPAC name of 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane (CID 169224285) is 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane.
What is the SMILES notation for 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane?
The canonical SMILES for 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane is CCCCCCCCCCCCCCCCCC(C)(CC)S(=O)(=O)C(C)(CC)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane?
The InChIKey is IOJBWGLZIGCWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O2S/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(5,9-3)45(43,44)42(6,10-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h7-40H2,1-6H3.
What are the key properties of 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane?
3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane has a molecular weight of 655.22 g/mol, XLogP of 15.26, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane is sourced from PubChem (CID 169224285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).