1,6-bis(prop-2-ynylsulfonyl)hexane

C12H18O4S2 — CID 25116402

IUPAC1,6-bis(prop-2-ynylsulfonyl)hexane
SMILESC#CCS(=O)(=O)CCCCCCS(=O)(=O)CC#C
InChIInChI=1S/C12H18O4S2/c1-3-9-17(13,14)11-7-5-6-8-12-18(15,16)10-4-2/h1-2H,5-12H2
InChIKeyPAXUTMRUTKEJHU-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.64
Rot. Bonds9

About 1,6-bis(prop-2-ynylsulfonyl)hexane

1,6-bis(prop-2-ynylsulfonyl)hexane (PubChem CID 25116402) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1,6-bis(prop-2-ynylsulfonyl)hexane.

Molecular Properties

Compound Name1,6-bis(prop-2-ynylsulfonyl)hexane
PubChem CID25116402
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name1,6-bis(prop-2-ynylsulfonyl)hexane
SMILESC#CCS(=O)(=O)CCCCCCS(=O)(=O)CC#C
InChIInChI=1S/C12H18O4S2/c1-3-9-17(13,14)11-7-5-6-8-12-18(15,16)10-4-2/h1-2H,5-12H2
InChIKeyPAXUTMRUTKEJHU-UHFFFAOYSA-N
XLogP0.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(prop-2-ynylsulfonyl)hexane?
The IUPAC name of 1,6-bis(prop-2-ynylsulfonyl)hexane (CID 25116402) is 1,6-bis(prop-2-ynylsulfonyl)hexane.
What is the SMILES notation for 1,6-bis(prop-2-ynylsulfonyl)hexane?
The canonical SMILES for 1,6-bis(prop-2-ynylsulfonyl)hexane is C#CCS(=O)(=O)CCCCCCS(=O)(=O)CC#C.
What is the InChIKey of 1,6-bis(prop-2-ynylsulfonyl)hexane?
The InChIKey is PAXUTMRUTKEJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-3-9-17(13,14)11-7-5-6-8-12-18(15,16)10-4-2/h1-2H,5-12H2.
What are the key properties of 1,6-bis(prop-2-ynylsulfonyl)hexane?
1,6-bis(prop-2-ynylsulfonyl)hexane has a molecular weight of 290.41 g/mol, XLogP of 0.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(prop-2-ynylsulfonyl)hexane is sourced from PubChem (CID 25116402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).