4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate

C10H18O6S2 — CID 18402756

IUPAC4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC#CCOS(=O)(=O)CCC
InChIInChI=1S/C10H18O6S2/c1-3-9-17(11,12)15-7-5-6-8-16-18(13,14)10-4-2/h3-4,7-10H2,1-2H3
InChIKeyDSIDRRCNMPWWJT-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.50
Rot. Bonds8

About 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate

4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate (PubChem CID 18402756) has the molecular formula C10H18O6S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate.

Molecular Properties

Compound Name4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate
PubChem CID18402756
Molecular FormulaC10H18O6S2
Molecular Weight298.38 g/mol
Exact Mass298.05
IUPAC Name4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCC#CCOS(=O)(=O)CCC
InChIInChI=1S/C10H18O6S2/c1-3-9-17(11,12)15-7-5-6-8-16-18(13,14)10-4-2/h3-4,7-10H2,1-2H3
InChIKeyDSIDRRCNMPWWJT-UHFFFAOYSA-N
XLogP0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate?
The IUPAC name of 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate (CID 18402756) is 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate.
What is the SMILES notation for 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate?
The canonical SMILES for 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate is CCCS(=O)(=O)OCC#CCOS(=O)(=O)CCC.
What is the InChIKey of 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate?
The InChIKey is DSIDRRCNMPWWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S2/c1-3-9-17(11,12)15-7-5-6-8-16-18(13,14)10-4-2/h3-4,7-10H2,1-2H3.
What are the key properties of 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate?
4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate has a molecular weight of 298.38 g/mol, XLogP of 0.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonyloxybut-2-ynyl propane-1-sulfonate is sourced from PubChem (CID 18402756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).