3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

C18H18FNO5S2 — CID 56861096

IUPAC3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCOc1cc(F)ccc1-c1cc(C(=O)O)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C18H18FNO5S2/c1-25-17-11-14(19)2-3-16(17)12-8-13(18(21)22)10-15(9-12)27(23,24)20-4-6-26-7-5-20/h2-3,8-11H,4-7H2,1H3,(H,21,22)
InChIKeyUVBCFPSRTJLEOY-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.94
Rot. Bonds5

About 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 56861096) has the molecular formula C18H18FNO5S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID56861096
Molecular FormulaC18H18FNO5S2
Molecular Weight411.48 g/mol
Exact Mass411.06
IUPAC Name3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCOc1cc(F)ccc1-c1cc(C(=O)O)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C18H18FNO5S2/c1-25-17-11-14(19)2-3-16(17)12-8-13(18(21)22)10-15(9-12)27(23,24)20-4-6-26-7-5-20/h2-3,8-11H,4-7H2,1H3,(H,21,22)
InChIKeyUVBCFPSRTJLEOY-UHFFFAOYSA-N
XLogP2.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56868736
3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56877298
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56876667
3-chloro-5-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 53226601
3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid
CID 56880589
3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865955
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 47012552
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (CID 56861096) is 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is COc1cc(F)ccc1-c1cc(C(=O)O)cc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is UVBCFPSRTJLEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S2/c1-25-17-11-14(19)2-3-16(17)12-8-13(18(21)22)10-15(9-12)27(23,24)20-4-6-26-7-5-20/h2-3,8-11H,4-7H2,1H3,(H,21,22).
What are the key properties of 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 411.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56861096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).