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

C15H17ClO6S — CID 19075804

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
SMILESO=C(O)C(CSc1ccc(Cl)cc1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C15H17ClO6S/c16-10-4-6-11(7-5-10)23-9-15(13(17)18,14(19)20)22-12-3-1-2-8-21-12/h4-7,12H,1-3,8-9H2,(H,17,18)(H,19,20)
InChIKeyZOYMLFNSTNBWLT-UHFFFAOYSA-N
MW360.82 g/mol
LogP2.88
Rot. Bonds7

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

2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid (PubChem CID 19075804) has the molecular formula C15H17ClO6S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
PubChem CID19075804
Molecular FormulaC15H17ClO6S
Molecular Weight360.82 g/mol
Exact Mass360.04
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
SMILESO=C(O)C(CSc1ccc(Cl)cc1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C15H17ClO6S/c16-10-4-6-11(7-5-10)23-9-15(13(17)18,14(19)20)22-12-3-1-2-8-21-12/h4-7,12H,1-3,8-9H2,(H,17,18)(H,19,20)
InChIKeyZOYMLFNSTNBWLT-UHFFFAOYSA-N
XLogP2.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Oxan-2-yloxy)-2-(phenylsulfanylmethyl)propanedioic acid
CID 19075911

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid (CID 19075804) is 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid is O=C(O)C(CSc1ccc(Cl)cc1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
The InChIKey is ZOYMLFNSTNBWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO6S/c16-10-4-6-11(7-5-10)23-9-15(13(17)18,14(19)20)22-12-3-1-2-8-21-12/h4-7,12H,1-3,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid?
2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid has a molecular weight of 360.82 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid is sourced from PubChem (CID 19075804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).