2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid

C16H20O7S — CID 19075879

IUPAC2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
SMILESCOc1ccc(SCC(OC2CCCCO2)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H20O7S/c1-21-11-5-7-12(8-6-11)24-10-16(14(17)18,15(19)20)23-13-4-2-3-9-22-13/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyJAABYDYJJCEJEF-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.24
Rot. Bonds8

About 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid

2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid (PubChem CID 19075879) has the molecular formula C16H20O7S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
PubChem CID19075879
Molecular FormulaC16H20O7S
Molecular Weight356.40 g/mol
Exact Mass356.09
IUPAC Name2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
SMILESCOc1ccc(SCC(OC2CCCCO2)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H20O7S/c1-21-11-5-7-12(8-6-11)24-10-16(14(17)18,15(19)20)23-13-4-2-3-9-22-13/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyJAABYDYJJCEJEF-UHFFFAOYSA-N
XLogP2.24
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
1-cyclopentyl-2-(4-methoxyphenyl)sulfanylethanone
CID 58762545
2-(oxan-2-yloxy)-2-(pyridin-2-ylmethyl)propanedioic acid
CID 19075919
2-[2-(4-methoxyphenyl)prop-2-enoxy]oxane
CID 11265153
(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
2-(4-methoxyphenoxy)oxolane
CID 135060561
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid (CID 19075879) is 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid is COc1ccc(SCC(OC2CCCCO2)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
The InChIKey is JAABYDYJJCEJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7S/c1-21-11-5-7-12(8-6-11)24-10-16(14(17)18,15(19)20)23-13-4-2-3-9-22-13/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid has a molecular weight of 356.40 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid is sourced from PubChem (CID 19075879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).