3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate

C13H14O3S — CID 86709301

IUPAC3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC#CC1CC1
InChIInChI=1S/C13H14O3S/c1-11-5-2-3-7-13(11)17(14,15)16-10-4-6-12-8-9-12/h2-3,5,7,12H,8-10H2,1H3
InChIKeyADPJZUCJFMXYSH-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.11
Rot. Bonds3

About 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate

3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate (PubChem CID 86709301) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate
PubChem CID86709301
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC#CC1CC1
InChIInChI=1S/C13H14O3S/c1-11-5-2-3-7-13(11)17(14,15)16-10-4-6-12-8-9-12/h2-3,5,7,12H,8-10H2,1H3
InChIKeyADPJZUCJFMXYSH-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate?
The IUPAC name of 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate (CID 86709301) is 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate.
What is the SMILES notation for 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate?
The canonical SMILES for 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCC#CC1CC1.
What is the InChIKey of 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate?
The InChIKey is ADPJZUCJFMXYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-11-5-2-3-7-13(11)17(14,15)16-10-4-6-12-8-9-12/h2-3,5,7,12H,8-10H2,1H3.
What are the key properties of 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate?
3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate has a molecular weight of 250.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate is sourced from PubChem (CID 86709301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).