3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid

C34H26O8S — CID 118721533

IUPAC3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid
SMILESCC(CSCC(C)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C34H26O8S/c1-33(31(37)38,19-11-13-27-23(15-19)29(35)21-7-3-5-9-25(21)41-27)17-43-18-34(2,32(39)40)20-12-14-28-24(16-20)30(36)22-8-4-6-10-26(22)42-28/h3-16H,17-18H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHLYJZNLEINAZNN-UHFFFAOYSA-N
MW594.64 g/mol
LogP6.32
Rot. Bonds8

About 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid

3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid (PubChem CID 118721533) has the molecular formula C34H26O8S and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid
PubChem CID118721533
Molecular FormulaC34H26O8S
Molecular Weight594.64 g/mol
Exact Mass594.13
IUPAC Name3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid
SMILESCC(CSCC(C)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C34H26O8S/c1-33(31(37)38,19-11-13-27-23(15-19)29(35)21-7-3-5-9-25(21)41-27)17-43-18-34(2,32(39)40)20-12-14-28-24(16-20)30(36)22-8-4-6-10-26(22)42-28/h3-16H,17-18H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHLYJZNLEINAZNN-UHFFFAOYSA-N
XLogP6.32
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid?
The IUPAC name of 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid (CID 118721533) is 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid.
What is the SMILES notation for 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid?
The canonical SMILES for 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid is CC(CSCC(C)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid?
The InChIKey is HLYJZNLEINAZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8S/c1-33(31(37)38,19-11-13-27-23(15-19)29(35)21-7-3-5-9-25(21)41-27)17-43-18-34(2,32(39)40)20-12-14-28-24(16-20)30(36)22-8-4-6-10-26(22)42-28/h3-16H,17-18H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid?
3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid has a molecular weight of 594.64 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid is sourced from PubChem (CID 118721533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).