2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid

C18H16O4S2 — CID 172826121

IUPAC2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1CSSC[C@H]1c1ccccc1C(=O)O
InChIInChI=1S/C18H16O4S2/c19-17(20)13-7-3-1-5-11(13)15-9-23-24-10-16(15)12-6-2-4-8-14(12)18(21)22/h1-8,15-16H,9-10H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyUWRFZMUUMNZUMW-HOTGVXAUSA-N
MW360.46 g/mol
LogP4.35
Rot. Bonds4

About 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid

2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid (PubChem CID 172826121) has the molecular formula C18H16O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
PubChem CID172826121
Molecular FormulaC18H16O4S2
Molecular Weight360.46 g/mol
Exact Mass360.05
IUPAC Name2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1CSSC[C@H]1c1ccccc1C(=O)O
InChIInChI=1S/C18H16O4S2/c19-17(20)13-7-3-1-5-11(13)15-9-23-24-10-16(15)12-6-2-4-8-14(12)18(21)22/h1-8,15-16H,9-10H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyUWRFZMUUMNZUMW-HOTGVXAUSA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid?
The IUPAC name of 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid (CID 172826121) is 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid.
What is the SMILES notation for 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid?
The canonical SMILES for 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid is O=C(O)c1ccccc1[C@@H]1CSSC[C@H]1c1ccccc1C(=O)O.
What is the InChIKey of 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid?
The InChIKey is UWRFZMUUMNZUMW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H16O4S2/c19-17(20)13-7-3-1-5-11(13)15-9-23-24-10-16(15)12-6-2-4-8-14(12)18(21)22/h1-8,15-16H,9-10H2,(H,19,20)(H,21,22)/t15-,16-/m0/s1.
What are the key properties of 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid?
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid has a molecular weight of 360.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid is sourced from PubChem (CID 172826121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).