4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane

C7H10O4S — CID 89314118

IUPAC4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane
SMILESC#CCS(=O)(=O)CC1COCO1
InChIInChI=1S/C7H10O4S/c1-2-3-12(8,9)5-7-4-10-6-11-7/h1,7H,3-6H2
InChIKeyPSEIOANVYNUPAJ-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.59
Rot. Bonds3

About 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane

4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane (PubChem CID 89314118) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane
PubChem CID89314118
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane
SMILESC#CCS(=O)(=O)CC1COCO1
InChIInChI=1S/C7H10O4S/c1-2-3-12(8,9)5-7-4-10-6-11-7/h1,7H,3-6H2
InChIKeyPSEIOANVYNUPAJ-UHFFFAOYSA-N
XLogP-0.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.59
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 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane?
The IUPAC name of 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane (CID 89314118) is 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane.
What is the SMILES notation for 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane?
The canonical SMILES for 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane is C#CCS(=O)(=O)CC1COCO1.
What is the InChIKey of 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane?
The InChIKey is PSEIOANVYNUPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-2-3-12(8,9)5-7-4-10-6-11-7/h1,7H,3-6H2.
What are the key properties of 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane?
4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane has a molecular weight of 190.22 g/mol, XLogP of -0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-ynylsulfonylmethyl)-1,3-dioxolane is sourced from PubChem (CID 89314118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).