2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid

C13H16FNO4S2 — CID 66443907

IUPAC2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCc1ccc(F)c(S(=O)(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C13H16FNO4S2/c1-9-2-3-11(14)12(6-9)21(18,19)15-4-5-20-8-10(15)7-13(16)17/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyUODLZWFWZTYJBP-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid

2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid (PubChem CID 66443907) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
PubChem CID66443907
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
SMILESCc1ccc(F)c(S(=O)(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C13H16FNO4S2/c1-9-2-3-11(14)12(6-9)21(18,19)15-4-5-20-8-10(15)7-13(16)17/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyUODLZWFWZTYJBP-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443121
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66445862
2-[4-(2,6-dichlorophenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443515
2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 81264881
2-(4-tert-butylsulfonylthiomorpholin-3-yl)acetic acid
CID 66445474
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-(4-sulfamoylthiomorpholin-3-yl)acetic acid
CID 114958951
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883383
(2R)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883380

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid (CID 66443907) is 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid is Cc1ccc(F)c(S(=O)(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
The InChIKey is UODLZWFWZTYJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-9-2-3-11(14)12(6-9)21(18,19)15-4-5-20-8-10(15)7-13(16)17/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid?
2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).