2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid

C8H15NO6S3 — CID 66377519

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid
SMILESCCS(=O)(=O)C1CSCCN1S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H15NO6S3/c1-2-17(12,13)7-5-16-4-3-9(7)18(14,15)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyURVMAHVNTVJMRZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.79
Rot. Bonds5

About 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid

2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid (PubChem CID 66377519) has the molecular formula C8H15NO6S3 and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid
PubChem CID66377519
Molecular FormulaC8H15NO6S3
Molecular Weight317.41 g/mol
Exact Mass317.01
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid
SMILESCCS(=O)(=O)C1CSCCN1S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H15NO6S3/c1-2-17(12,13)7-5-16-4-3-9(7)18(14,15)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyURVMAHVNTVJMRZ-UHFFFAOYSA-N
XLogP-0.79
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethylsulfonyl-4-propylsulfonylthiomorpholine
CID 66376427
3-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpropan-1-ol
CID 66376812
4-(4-chlorobutylsulfonyl)-3-ethylsulfonylthiomorpholine
CID 66376976
4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine
CID 79588637
N-ethyl-3-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpropan-1-amine
CID 66378170
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
3-ethylsulfonyl-4-(pyrrolidin-2-ylmethylsulfonyl)thiomorpholine
CID 66376027
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
4-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylphenol
CID 66376997
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 66377773

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid (CID 66377519) is 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid is CCS(=O)(=O)C1CSCCN1S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid?
The InChIKey is URVMAHVNTVJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S3/c1-2-17(12,13)7-5-16-4-3-9(7)18(14,15)6-8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid?
2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid has a molecular weight of 317.41 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid is sourced from PubChem (CID 66377519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).