3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid

C14H12O4S — CID 142913600

IUPAC3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cccc(OO)c2)c1
InChIInChI=1S/C14H12O4S/c15-14(16)11-4-2-6-13(8-11)19-9-10-3-1-5-12(7-10)18-17/h1-8,17H,9H2,(H,15,16)
InChIKeyKMGOVUYEUSZTRR-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.53
Rot. Bonds5

About 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid

3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 142913600) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID142913600
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cccc(OO)c2)c1
InChIInChI=1S/C14H12O4S/c15-14(16)11-4-2-6-13(8-11)19-9-10-3-1-5-12(7-10)18-17/h1-8,17H,9H2,(H,15,16)
InChIKeyKMGOVUYEUSZTRR-UHFFFAOYSA-N
XLogP3.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
3-[(4-iodophenyl)methylsulfanyl]benzoic acid
CID 65498974
phenyl 2-(3-benzylsulfanylphenyl)prop-2-enoate
CID 67087303
3-[(3-aminophenyl)sulfanylmethyl]benzamide
CID 79133655
3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
CID 82866066
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid (CID 142913600) is 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid is O=C(O)c1cccc(SCc2cccc(OO)c2)c1.
What is the InChIKey of 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is KMGOVUYEUSZTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-14(16)11-4-2-6-13(8-11)19-9-10-3-1-5-12(7-10)18-17/h1-8,17H,9H2,(H,15,16).
What are the key properties of 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid?
3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 276.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroperoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 142913600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).