2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid

C10H8O4S — CID 5388812

IUPAC2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
SMILESO=C(O)/C=C\Sc1ccccc1C(=O)O
InChIInChI=1S/C10H8O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5-
InChIKeyONAAIWDZSUXJJZ-WAYWQWQTSA-N
MW224.24 g/mol
LogP2.08
Rot. Bonds4

About 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid

2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid (PubChem CID 5388812) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
PubChem CID5388812
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
SMILESO=C(O)/C=C\Sc1ccccc1C(=O)O
InChIInChI=1S/C10H8O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5-
InChIKeyONAAIWDZSUXJJZ-WAYWQWQTSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
but-2-enedioic acid;phthalic acid;propane-1,2,3-triol
CID 157314399
3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid
CID 79889766
2-(2-carboxyphenyl)sulfonylsulfanylbenzoic acid
CID 11121295
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid (CID 5388812) is 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid is O=C(O)/C=C\Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid?
The InChIKey is ONAAIWDZSUXJJZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H8O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5-.
What are the key properties of 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid?
2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid has a molecular weight of 224.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid is sourced from PubChem (CID 5388812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).