3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride

C12H16FNO4S3 — CID 114791781

IUPAC3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
SMILESCC1(C)CN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CCS1
InChIInChI=1S/C12H16FNO4S3/c1-12(2)9-14(6-7-19-12)21(17,18)11-5-3-4-10(8-11)20(13,15)16/h3-5,8H,6-7,9H2,1-2H3
InChIKeyZIZUBBSVJYDRNX-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.86
Rot. Bonds3

About 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride

3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride (PubChem CID 114791781) has the molecular formula C12H16FNO4S3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
PubChem CID114791781
Molecular FormulaC12H16FNO4S3
Molecular Weight353.46 g/mol
Exact Mass353.02
IUPAC Name3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
SMILESCC1(C)CN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CCS1
InChIInChI=1S/C12H16FNO4S3/c1-12(2)9-14(6-7-19-12)21(17,18)11-5-3-4-10(8-11)20(13,15)16/h3-5,8H,6-7,9H2,1-2H3
InChIKeyZIZUBBSVJYDRNX-UHFFFAOYSA-N
XLogP1.86
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,3-dimethylpyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791699
5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
CID 115683060
4-[(6-chloro-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
CID 115683090
4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
CID 113252456
2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115683063
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054
3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791772
2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 102919651
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
2,2-dimethyl-4-(1H-pyrazol-5-ylsulfonyl)thiomorpholine
CID 102693433
2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 116530684
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride?
The IUPAC name of 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride (CID 114791781) is 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride is CC1(C)CN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CCS1.
What is the InChIKey of 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride?
The InChIKey is ZIZUBBSVJYDRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S3/c1-12(2)9-14(6-7-19-12)21(17,18)11-5-3-4-10(8-11)20(13,15)16/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride?
3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride has a molecular weight of 353.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 114791781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).