[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate

C15H16O4S — CID 96545007

IUPAC[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate
SMILESC#CC[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C1CC1
InChIInChI=1S/C15H16O4S/c1-3-4-14(11-5-6-11)19-15(16)12-7-9-13(10-8-12)20(2,17)18/h1,7-11,14H,4-6H2,2H3/t14-/m0/s1
InChIKeyPRCHFUZYPJLUCW-AWEZNQCLSA-N
MW292.36 g/mol
LogP2.05
Rot. Bonds5

About [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate

[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate (PubChem CID 96545007) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate
PubChem CID96545007
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate
SMILESC#CC[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C1CC1
InChIInChI=1S/C15H16O4S/c1-3-4-14(11-5-6-11)19-15(16)12-7-9-13(10-8-12)20(2,17)18/h1,7-11,14H,4-6H2,2H3/t14-/m0/s1
InChIKeyPRCHFUZYPJLUCW-AWEZNQCLSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate?
The IUPAC name of [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate (CID 96545007) is [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate is C#CC[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C1CC1.
What is the InChIKey of [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate?
The InChIKey is PRCHFUZYPJLUCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16O4S/c1-3-4-14(11-5-6-11)19-15(16)12-7-9-13(10-8-12)20(2,17)18/h1,7-11,14H,4-6H2,2H3/t14-/m0/s1.
What are the key properties of [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate?
[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate has a molecular weight of 292.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 96545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).