2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid

C12H13Cl2NO4S2 — CID 66443515

IUPAC2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO4S2/c13-9-2-1-3-10(14)12(9)21(18,19)15-4-5-20-7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyISKOKQJHEUDBQM-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid

2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid (PubChem CID 66443515) has the molecular formula C12H13Cl2NO4S2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
PubChem CID66443515
Molecular FormulaC12H13Cl2NO4S2
Molecular Weight370.28 g/mol
Exact Mass368.97
IUPAC Name2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO4S2/c13-9-2-1-3-10(14)12(9)21(18,19)15-4-5-20-7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyISKOKQJHEUDBQM-UHFFFAOYSA-N
XLogP2.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 81264881
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191
2-(4-sulfamoylthiomorpholin-3-yl)acetic acid
CID 114958951
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66445862
2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443121
2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443907
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-(4-tert-butylsulfonylthiomorpholin-3-yl)acetic acid
CID 66445474
4-(2,3-dichlorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980477
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid
CID 59746470
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444450
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid (CID 66443515) is 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The InChIKey is ISKOKQJHEUDBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S2/c13-9-2-1-3-10(14)12(9)21(18,19)15-4-5-20-7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid?
2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid has a molecular weight of 370.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).