2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid

C18H17NO5S — CID 10618451

IUPAC2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(Sc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C18H17NO5S/c20-17(21)12-1-6-15(18(22)23)16(11-12)25-14-4-2-13(3-5-14)19-7-9-24-10-8-19/h1-6,11H,7-10H2,(H,20,21)(H,22,23)
InChIKeyBYNMXGISHUAALK-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.07
Rot. Bonds5

About 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid

2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid (PubChem CID 10618451) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid.

Molecular Properties

Compound Name2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid
PubChem CID10618451
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(Sc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C18H17NO5S/c20-17(21)12-1-6-15(18(22)23)16(11-12)25-14-4-2-13(3-5-14)19-7-9-24-10-8-19/h1-6,11H,7-10H2,(H,20,21)(H,22,23)
InChIKeyBYNMXGISHUAALK-UHFFFAOYSA-N
XLogP3.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-morpholin-4-ylbenzoyl)benzoic acid
CID 20536938
2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
CID 107282034
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 58203111
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
3-morpholin-4-yl-4-(trifluoromethyl)benzoic acid
CID 121472254
4,5-dimorpholin-4-ylnaphthalene-1,8-dicarboxylic acid
CID 23793828
2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658
4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid
CID 62968020
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid?
The IUPAC name of 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid (CID 10618451) is 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid.
What is the SMILES notation for 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid?
The canonical SMILES for 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid is O=C(O)c1ccc(C(=O)O)c(Sc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid?
The InChIKey is BYNMXGISHUAALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-17(21)12-1-6-15(18(22)23)16(11-12)25-14-4-2-13(3-5-14)19-7-9-24-10-8-19/h1-6,11H,7-10H2,(H,20,21)(H,22,23).
What are the key properties of 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid?
2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid has a molecular weight of 359.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid is sourced from PubChem (CID 10618451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).