2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid

C15H14O8S — CID 139940841

IUPAC2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)Oc1ccc(S)cc1
InChIInChI=1S/C15H14O8S/c16-10(17)14(11(18)19)6-1-7-15(14,12(20)21)13(22)23-8-2-4-9(24)5-3-8/h2-5,24H,1,6-7H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBVAWOGDVAKJFBP-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.29
Rot. Bonds5

About 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid

2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid (PubChem CID 139940841) has the molecular formula C15H14O8S and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid
PubChem CID139940841
Molecular FormulaC15H14O8S
Molecular Weight354.34 g/mol
Exact Mass354.04
IUPAC Name2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)Oc1ccc(S)cc1
InChIInChI=1S/C15H14O8S/c16-10(17)14(11(18)19)6-1-7-15(14,12(20)21)13(22)23-8-2-4-9(24)5-3-8/h2-5,24H,1,6-7H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBVAWOGDVAKJFBP-UHFFFAOYSA-N
XLogP1.29
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
The IUPAC name of 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid (CID 139940841) is 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
The canonical SMILES for 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid is O=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)Oc1ccc(S)cc1.
What is the InChIKey of 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
The InChIKey is BVAWOGDVAKJFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O8S/c16-10(17)14(11(18)19)6-1-7-15(14,12(20)21)13(22)23-8-2-4-9(24)5-3-8/h2-5,24H,1,6-7H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid has a molecular weight of 354.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 139940841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).