5-phenylundec-3-yne-5-sulfonic acid

C17H24O3S — CID 138723246

IUPAC5-phenylundec-3-yne-5-sulfonic acid
SMILESCCC#CC(CCCCCC)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C17H24O3S/c1-3-5-7-11-15-17(14-6-4-2,21(18,19)20)16-12-9-8-10-13-16/h8-10,12-13H,3-5,7,11,15H2,1-2H3,(H,18,19,20)
InChIKeyXTCBRRLOJMDYRO-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.15
Rot. Bonds7

About 5-phenylundec-3-yne-5-sulfonic acid

5-phenylundec-3-yne-5-sulfonic acid (PubChem CID 138723246) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 5-phenylundec-3-yne-5-sulfonic acid.

Molecular Properties

Compound Name5-phenylundec-3-yne-5-sulfonic acid
PubChem CID138723246
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name5-phenylundec-3-yne-5-sulfonic acid
SMILESCCC#CC(CCCCCC)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C17H24O3S/c1-3-5-7-11-15-17(14-6-4-2,21(18,19)20)16-12-9-8-10-13-16/h8-10,12-13H,3-5,7,11,15H2,1-2H3,(H,18,19,20)
InChIKeyXTCBRRLOJMDYRO-UHFFFAOYSA-N
XLogP4.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.15
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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2-nonyl-2-phenylpropanedioic acid
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15-phenylnonacosan-15-ylbenzene
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1,1-diphenylhexan-1-amine
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2-amino-2-phenylnonanoic acid;hydrochloride
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5-phenyltetradecan-5-ol
CID 175223116
2-phenyldecan-2-amine
CID 63408050
5-phenylundecan-5-ol
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calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829

Frequently Asked Questions

What is the IUPAC name of 5-phenylundec-3-yne-5-sulfonic acid?
The IUPAC name of 5-phenylundec-3-yne-5-sulfonic acid (CID 138723246) is 5-phenylundec-3-yne-5-sulfonic acid.
What is the SMILES notation for 5-phenylundec-3-yne-5-sulfonic acid?
The canonical SMILES for 5-phenylundec-3-yne-5-sulfonic acid is CCC#CC(CCCCCC)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 5-phenylundec-3-yne-5-sulfonic acid?
The InChIKey is XTCBRRLOJMDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-3-5-7-11-15-17(14-6-4-2,21(18,19)20)16-12-9-8-10-13-16/h8-10,12-13H,3-5,7,11,15H2,1-2H3,(H,18,19,20).
What are the key properties of 5-phenylundec-3-yne-5-sulfonic acid?
5-phenylundec-3-yne-5-sulfonic acid has a molecular weight of 308.44 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylundec-3-yne-5-sulfonic acid is sourced from PubChem (CID 138723246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).