5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid

C13H12O5S2 — CID 54138610

IUPAC5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid
SMILESCOOSc1cc(OCc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C13H12O5S2/c1-16-18-20-11-7-10(12(19-11)13(14)15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyNZMHGTOYNWRLSP-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.61
Rot. Bonds7

About 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid

5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid (PubChem CID 54138610) has the molecular formula C13H12O5S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid
PubChem CID54138610
Molecular FormulaC13H12O5S2
Molecular Weight312.37 g/mol
Exact Mass312.01
IUPAC Name5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid
SMILESCOOSc1cc(OCc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C13H12O5S2/c1-16-18-20-11-7-10(12(19-11)13(14)15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyNZMHGTOYNWRLSP-UHFFFAOYSA-N
XLogP3.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188
5,6-dimethoxy-3-phenylmethoxy-1-benzothiophene-2-carboxylic acid
CID 14673573
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
5-ethyl-3-(furan-3-ylmethoxy)thiophene-2-carboxylic acid
CID 83171009
N-(2-hydroxyethyl)-5-phenyl-3-phenylmethoxythiophene-2-carboxamide
CID 78888376
methyl 5-imidazo[1,2-a]pyridin-3-yl-3-phenylmethoxythiophene-2-carboxylate
CID 67429074
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149311
3-(furan-3-ylmethoxy)-5-propylthiophene-2-carboxylic acid
CID 83171087
2-phenyl-4-phenylmethoxy-1,3-thiazole-5-carboxylic acid
CID 71610348
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990

Frequently Asked Questions

What is the IUPAC name of 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid (CID 54138610) is 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid is COOSc1cc(OCc2ccccc2)c(C(=O)O)s1.
What is the InChIKey of 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid?
The InChIKey is NZMHGTOYNWRLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S2/c1-16-18-20-11-7-10(12(19-11)13(14)15)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid?
5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylperoxysulfanyl-3-phenylmethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 54138610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).