2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid

C14H18FNO6S — CID 146108667

IUPAC2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid
SMILESCOCCC1COCCN1S(=O)(=O)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H18FNO6S/c1-21-6-4-10-9-22-7-5-16(10)23(19,20)11-2-3-12(14(17)18)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,17,18)
InChIKeyNEMDHKBTEIRPAC-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.95
Rot. Bonds6

About 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid

2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid (PubChem CID 146108667) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid
PubChem CID146108667
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid
SMILESCOCCC1COCCN1S(=O)(=O)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H18FNO6S/c1-21-6-4-10-9-22-7-5-16(10)23(19,20)11-2-3-12(14(17)18)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,17,18)
InChIKeyNEMDHKBTEIRPAC-UHFFFAOYSA-N
XLogP0.95
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43612960
4-(4-fluorophenyl)sulfonyl-3-(2-phenylethyl)morpholine
CID 155269127
2-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43612964
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
2-[4-(4-phenylphenyl)sulfonylmorpholin-3-yl]acetic acid
CID 56882504
4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 65480190
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43542002
4-(3,4-dimethylphenyl)sulfonyl-3-(4-fluorophenyl)morpholine
CID 110871749
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
CID 63743985
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
4-[4-(2-chloroethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 43662640

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid (CID 146108667) is 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid is COCCC1COCCN1S(=O)(=O)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid?
The InChIKey is NEMDHKBTEIRPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-21-6-4-10-9-22-7-5-16(10)23(19,20)11-2-3-12(14(17)18)13(15)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid?
2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid has a molecular weight of 347.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid is sourced from PubChem (CID 146108667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).