propyl 2-prop-2-ynylsulfonylacetate

C8H12O4S — CID 82368949

IUPACpropyl 2-prop-2-ynylsulfonylacetate
SMILESC#CCS(=O)(=O)CC(=O)OCCC
InChIInChI=1S/C8H12O4S/c1-3-5-12-8(9)7-13(10,11)6-4-2/h2H,3,5-7H2,1H3
InChIKeyGGFPMQDXYIKANK-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.01
Rot. Bonds5

About propyl 2-prop-2-ynylsulfonylacetate

propyl 2-prop-2-ynylsulfonylacetate (PubChem CID 82368949) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is propyl 2-prop-2-ynylsulfonylacetate.

Molecular Properties

Compound Namepropyl 2-prop-2-ynylsulfonylacetate
PubChem CID82368949
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namepropyl 2-prop-2-ynylsulfonylacetate
SMILESC#CCS(=O)(=O)CC(=O)OCCC
InChIInChI=1S/C8H12O4S/c1-3-5-12-8(9)7-13(10,11)6-4-2/h2H,3,5-7H2,1H3
InChIKeyGGFPMQDXYIKANK-UHFFFAOYSA-N
XLogP-0.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
propyl undec-10-ynoate
CID 91697638
2-(2-ethoxyethoxy)ethyl 2-(cyanomethylsulfonyl)acetate
CID 82531547
ethyl 2-propylsulfonylacetate
CID 21245347
2-(2-propoxyethoxy)ethyl pent-4-ynoate
CID 134215375
methane;propyl butanoate
CID 157187060
propyl 2-fluoroacetate
CID 24957
lithium 3-oxo-3-propoxypropanoate
CID 87491607
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
propyl 3-propylsulfanylbutanoate
CID 88902575
octyl 2-methylsulfonylacetate
CID 88582937
propyl 3-hydroxypropanoate
CID 12778693

Frequently Asked Questions

What is the IUPAC name of propyl 2-prop-2-ynylsulfonylacetate?
The IUPAC name of propyl 2-prop-2-ynylsulfonylacetate (CID 82368949) is propyl 2-prop-2-ynylsulfonylacetate.
What is the SMILES notation for propyl 2-prop-2-ynylsulfonylacetate?
The canonical SMILES for propyl 2-prop-2-ynylsulfonylacetate is C#CCS(=O)(=O)CC(=O)OCCC.
What is the InChIKey of propyl 2-prop-2-ynylsulfonylacetate?
The InChIKey is GGFPMQDXYIKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-5-12-8(9)7-13(10,11)6-4-2/h2H,3,5-7H2,1H3.
What are the key properties of propyl 2-prop-2-ynylsulfonylacetate?
propyl 2-prop-2-ynylsulfonylacetate has a molecular weight of 204.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-prop-2-ynylsulfonylacetate is sourced from PubChem (CID 82368949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).