ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate

C16H19NO5S — CID 101480330

IUPACethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1OCCC[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO5S/c1-2-21-15(18)11-14-16(12-17,9-6-10-22-14)23(19,20)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,16-/m1/s1
InChIKeyUDGGGKSYDPGKFH-GDBMZVCRSA-N
MW337.40 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate

ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate (PubChem CID 101480330) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate
PubChem CID101480330
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1OCCC[C@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO5S/c1-2-21-15(18)11-14-16(12-17,9-6-10-22-14)23(19,20)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,16-/m1/s1
InChIKeyUDGGGKSYDPGKFH-GDBMZVCRSA-N
XLogP1.85
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate (CID 101480330) is ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate is CCOC(=O)C[C@H]1OCCC[C@]1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate?
The InChIKey is UDGGGKSYDPGKFH-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-2-21-15(18)11-14-16(12-17,9-6-10-22-14)23(19,20)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,16-/m1/s1.
What are the key properties of ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate?
ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate has a molecular weight of 337.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate is sourced from PubChem (CID 101480330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).