1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid

C31H48O3S — CID 88665779

IUPAC1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCC(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C31H48O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31(35(32,33)34)30-27-25-24-26-29(30)2/h24-27,31H,3-11,16-23,28H2,1-2H3,(H,32,33,34)
InChIKeyBKUVIZLVZPAMNP-UHFFFAOYSA-N
MW500.79 g/mol
LogP8.97
Rot. Bonds19

About 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid

1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid (PubChem CID 88665779) has the molecular formula C31H48O3S and a molecular weight of 500.79 g/mol. Its IUPAC name is 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid
PubChem CID88665779
Molecular FormulaC31H48O3S
Molecular Weight500.79 g/mol
Exact Mass500.33
IUPAC Name1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCC(c1ccccc1C)S(=O)(=O)O
InChIInChI=1S/C31H48O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31(35(32,33)34)30-27-25-24-26-29(30)2/h24-27,31H,3-11,16-23,28H2,1-2H3,(H,32,33,34)
InChIKeyBKUVIZLVZPAMNP-UHFFFAOYSA-N
XLogP8.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87974912
CID 87974912
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sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
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1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
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(2-methylphenyl) octane-2-sulfonate;sulfuric acid
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1-decan-3-yl-2-methylbenzene
CID 152506171
1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(1-hydroperoxyundecyl)-2-methylbenzene
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2-pentadecan-6-ylphenol
CID 66865451

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid?
The IUPAC name of 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid (CID 88665779) is 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid.
What is the SMILES notation for 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid?
The canonical SMILES for 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid is CCCCCCCCCCC#CC#CCCCCCCCCCC(c1ccccc1C)S(=O)(=O)O.
What is the InChIKey of 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid?
The InChIKey is BKUVIZLVZPAMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31(35(32,33)34)30-27-25-24-26-29(30)2/h24-27,31H,3-11,16-23,28H2,1-2H3,(H,32,33,34).
What are the key properties of 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid?
1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid has a molecular weight of 500.79 g/mol, XLogP of 8.97, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)tetracosa-11,13-diyne-1-sulfonic acid is sourced from PubChem (CID 88665779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).