2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid

C16H14O4S2 — CID 90822823

IUPAC2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid
SMILESCC=S(Sc1ccccc1C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C16H14O4S2/c1-2-22(14-10-6-4-8-12(14)16(19)20)21-13-9-5-3-7-11(13)15(17)18/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyPTTRZIPZUZYKNJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.24
Rot. Bonds5

About 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid

2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid (PubChem CID 90822823) has the molecular formula C16H14O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid
PubChem CID90822823
Molecular FormulaC16H14O4S2
Molecular Weight334.42 g/mol
Exact Mass334.03
IUPAC Name2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid
SMILESCC=S(Sc1ccccc1C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C16H14O4S2/c1-2-22(14-10-6-4-8-12(14)16(19)20)21-13-9-5-3-7-11(13)15(17)18/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyPTTRZIPZUZYKNJ-UHFFFAOYSA-N
XLogP4.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid (CID 90822823) is 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid is CC=S(Sc1ccccc1C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid?
The InChIKey is PTTRZIPZUZYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S2/c1-2-22(14-10-6-4-8-12(14)16(19)20)21-13-9-5-3-7-11(13)15(17)18/h2-10H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid?
2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid has a molecular weight of 334.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)-ethylidene-λ4-sulfanyl]sulfanylbenzoic acid is sourced from PubChem (CID 90822823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).