1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene

C15H20O2S — CID 83926978

IUPAC1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
SMILESCCC#CCCc1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H20O2S/c1-4-5-6-7-9-14-10-8-11-15(12-14)18(16,17)13(2)3/h8,10-13H,4,7,9H2,1-3H3
InChIKeyAOYRNXSRGUVEBA-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.21
Rot. Bonds4

About 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene

1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene (PubChem CID 83926978) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
PubChem CID83926978
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
SMILESCCC#CCCc1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H20O2S/c1-4-5-6-7-9-14-10-8-11-15(12-14)18(16,17)13(2)3/h8,10-13H,4,7,9H2,1-3H3
InChIKeyAOYRNXSRGUVEBA-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene (CID 83926978) is 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene is CCC#CCCc1cccc(S(=O)(=O)C(C)C)c1.
What is the InChIKey of 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene?
The InChIKey is AOYRNXSRGUVEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-4-5-6-7-9-14-10-8-11-15(12-14)18(16,17)13(2)3/h8,10-13H,4,7,9H2,1-3H3.
What are the key properties of 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene?
1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene has a molecular weight of 264.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 83926978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).