2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid

C14H10O5S2 — CID 23514240

IUPAC2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SOSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O5S2/c15-13(16)9-5-1-3-7-11(9)20-19-21-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyKRZPAOZKGQTKML-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.81
Rot. Bonds6

About 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid

2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid (PubChem CID 23514240) has the molecular formula C14H10O5S2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
PubChem CID23514240
Molecular FormulaC14H10O5S2
Molecular Weight322.36 g/mol
Exact Mass322.00
IUPAC Name2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SOSc1ccccc1C(=O)O
InChIInChI=1S/C14H10O5S2/c15-13(16)9-5-1-3-7-11(9)20-19-21-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyKRZPAOZKGQTKML-UHFFFAOYSA-N
XLogP3.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
2-(2,2-diphenylacetyl)sulfanylbenzoic acid
CID 102581824
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
2-[(Z)-2-carboxyethenyl]sulfanylbenzoic acid
CID 5388812
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
hydride;phthalic acid;rubidium(1+)
CID 173256629

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid?
The IUPAC name of 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid (CID 23514240) is 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid?
The canonical SMILES for 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid is O=C(O)c1ccccc1SOSc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid?
The InChIKey is KRZPAOZKGQTKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5S2/c15-13(16)9-5-1-3-7-11(9)20-19-21-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid?
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid is sourced from PubChem (CID 23514240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).