4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid

C12H14NO3S+ — CID 172681293

IUPAC4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)[S+]2CCNCC2)cc1
InChIInChI=1S/C12H13NO3S/c14-11(15)9-1-3-10(4-2-9)12(16)17-7-5-13-6-8-17/h1-4,13H,5-8H2/p+1
InChIKeyAKXNEKDGOBZQSH-UHFFFAOYSA-O
MW252.31 g/mol
LogP0.75
Rot. Bonds2

About 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid

4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid (PubChem CID 172681293) has the molecular formula C12H14NO3S+ and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid
PubChem CID172681293
Molecular FormulaC12H14NO3S+
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)[S+]2CCNCC2)cc1
InChIInChI=1S/C12H13NO3S/c14-11(15)9-1-3-10(4-2-9)12(16)17-7-5-13-6-8-17/h1-4,13H,5-8H2/p+1
InChIKeyAKXNEKDGOBZQSH-UHFFFAOYSA-O
XLogP0.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

azane;azepane;terephthalic acid
CID 129314058
chromium;terephthalic acid
CID 87187082
terephthalic acid
CID 160582437
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-phenylbenzoic acid;piperidine
CID 67667753
terephthalic acid;trichlorobismuthane
CID 175456878
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
zinc;oxygen(2-);terephthalic acid
CID 68542267
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid?
The IUPAC name of 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid (CID 172681293) is 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid?
The canonical SMILES for 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)[S+]2CCNCC2)cc1.
What is the InChIKey of 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid?
The InChIKey is AKXNEKDGOBZQSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO3S/c14-11(15)9-1-3-10(4-2-9)12(16)17-7-5-13-6-8-17/h1-4,13H,5-8H2/p+1.
What are the key properties of 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid?
4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiomorpholin-1-ium-1-carbonyl)benzoic acid is sourced from PubChem (CID 172681293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).