2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid

C13H16FNO4S2 — CID 102919651

IUPAC2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2cc(F)ccc2C(=O)O)CCS1
InChIInChI=1S/C13H16FNO4S2/c1-13(2)8-15(5-6-20-13)21(18,19)11-7-9(14)3-4-10(11)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyAPOLENHXGZUQKQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.04
Rot. Bonds3

About 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid

2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid (PubChem CID 102919651) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
PubChem CID102919651
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
SMILESCC1(C)CN(S(=O)(=O)c2cc(F)ccc2C(=O)O)CCS1
InChIInChI=1S/C13H16FNO4S2/c1-13(2)8-15(5-6-20-13)21(18,19)11-7-9(14)3-4-10(11)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyAPOLENHXGZUQKQ-UHFFFAOYSA-N
XLogP2.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
4-fluoro-2-morpholin-4-ylsulfonylbenzoic acid
CID 102919371
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
CID 102919495
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 116530684
(2,2-dimethylthiomorpholin-4-yl)-(4-fluoro-2-iodophenyl)methanone
CID 103739958
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 102919474

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid (CID 102919651) is 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid is CC1(C)CN(S(=O)(=O)c2cc(F)ccc2C(=O)O)CCS1.
What is the InChIKey of 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
The InChIKey is APOLENHXGZUQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-13(2)8-15(5-6-20-13)21(18,19)11-7-9(14)3-4-10(11)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid?
2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 102919651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).