3-hex-1-ynyl-4-methylbenzenesulfonic acid

C13H16O3S — CID 87668399

IUPAC3-hex-1-ynyl-4-methylbenzenesulfonic acid
SMILESCCCCC#Cc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C13H16O3S/c1-3-4-5-6-7-12-10-13(17(14,15)16)9-8-11(12)2/h8-10H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyQIUZVUJXNWEBPZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.78
Rot. Bonds3

About 3-hex-1-ynyl-4-methylbenzenesulfonic acid

3-hex-1-ynyl-4-methylbenzenesulfonic acid (PubChem CID 87668399) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-hex-1-ynyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-hex-1-ynyl-4-methylbenzenesulfonic acid
PubChem CID87668399
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name3-hex-1-ynyl-4-methylbenzenesulfonic acid
SMILESCCCCC#Cc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C13H16O3S/c1-3-4-5-6-7-12-10-13(17(14,15)16)9-8-11(12)2/h8-10H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyQIUZVUJXNWEBPZ-UHFFFAOYSA-N
XLogP2.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.78
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'}

Analyze 3-hex-1-ynyl-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6101
CID 6101
CID 8420
CID 8420
CID 23668192
CID 23668192
CID 521998
CID 521998
CID 7402
CID 7402
CID 6640
CID 6640
CID 8485
CID 8485
CID 38222
CID 38222
CID 16649
CID 16649
CID 29249
CID 29249
CID 8812
CID 8812
CID 324690
CID 324690

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynyl-4-methylbenzenesulfonic acid?
The IUPAC name of 3-hex-1-ynyl-4-methylbenzenesulfonic acid (CID 87668399) is 3-hex-1-ynyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-hex-1-ynyl-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-hex-1-ynyl-4-methylbenzenesulfonic acid is CCCCC#Cc1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-hex-1-ynyl-4-methylbenzenesulfonic acid?
The InChIKey is QIUZVUJXNWEBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-4-5-6-7-12-10-13(17(14,15)16)9-8-11(12)2/h8-10H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of 3-hex-1-ynyl-4-methylbenzenesulfonic acid?
3-hex-1-ynyl-4-methylbenzenesulfonic acid has a molecular weight of 252.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87668399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).