ethyl (2R)-2-prop-2-enylsulfonylpropanoate

C8H14O4S — CID 95401200

IUPACethyl (2R)-2-prop-2-enylsulfonylpropanoate
SMILESC=CCS(=O)(=O)[C@H](C)C(=O)OCC
InChIInChI=1S/C8H14O4S/c1-4-6-13(10,11)7(3)8(9)12-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1
InChIKeyQTWVNCXQTAWLQG-SSDOTTSWSA-N
MW206.26 g/mol
LogP0.54
Rot. Bonds5

About ethyl (2R)-2-prop-2-enylsulfonylpropanoate

ethyl (2R)-2-prop-2-enylsulfonylpropanoate (PubChem CID 95401200) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is ethyl (2R)-2-prop-2-enylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-prop-2-enylsulfonylpropanoate
PubChem CID95401200
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Nameethyl (2R)-2-prop-2-enylsulfonylpropanoate
SMILESC=CCS(=O)(=O)[C@H](C)C(=O)OCC
InChIInChI=1S/C8H14O4S/c1-4-6-13(10,11)7(3)8(9)12-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1
InChIKeyQTWVNCXQTAWLQG-SSDOTTSWSA-N
XLogP0.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-methylsulfonylpropanoate
CID 93493008
ethyl (2S)-2-prop-2-enoxypropanoate
CID 14743303
ethyl 2-(6,6,6-trifluorohex-1-en-3-ylsulfonyl)propanoate
CID 174552831
2-prop-2-enylsulfonylundecanamide
CID 174284735
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
CID 11311676
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-prop-2-enylsulfonylpropanoate?
The IUPAC name of ethyl (2R)-2-prop-2-enylsulfonylpropanoate (CID 95401200) is ethyl (2R)-2-prop-2-enylsulfonylpropanoate.
What is the SMILES notation for ethyl (2R)-2-prop-2-enylsulfonylpropanoate?
The canonical SMILES for ethyl (2R)-2-prop-2-enylsulfonylpropanoate is C=CCS(=O)(=O)[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-prop-2-enylsulfonylpropanoate?
The InChIKey is QTWVNCXQTAWLQG-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-6-13(10,11)7(3)8(9)12-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-prop-2-enylsulfonylpropanoate?
ethyl (2R)-2-prop-2-enylsulfonylpropanoate has a molecular weight of 206.26 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-prop-2-enylsulfonylpropanoate is sourced from PubChem (CID 95401200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).