6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid

C16H12O6S — CID 3066353

IUPAC6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid
SMILESO=C(O)C1c2ccccc2-c2ccccc2C(C(=O)O)S1(=O)=O
InChIInChI=1S/C16H12O6S/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16(19)20)23(13,21)22/h1-8,13-14H,(H,17,18)(H,19,20)
InChIKeyCPOHXQABLMIWGO-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.03
Rot. Bonds2

About 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid

6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid (PubChem CID 3066353) has the molecular formula C16H12O6S and a molecular weight of 332.33 g/mol. Its IUPAC name is 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid.

Molecular Properties

Compound Name6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid
PubChem CID3066353
Molecular FormulaC16H12O6S
Molecular Weight332.33 g/mol
Exact Mass332.04
IUPAC Name6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid
SMILESO=C(O)C1c2ccccc2-c2ccccc2C(C(=O)O)S1(=O)=O
InChIInChI=1S/C16H12O6S/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16(19)20)23(13,21)22/h1-8,13-14H,(H,17,18)(H,19,20)
InChIKeyCPOHXQABLMIWGO-UHFFFAOYSA-N
XLogP2.03
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid?
The IUPAC name of 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid (CID 3066353) is 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid.
What is the SMILES notation for 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid?
The canonical SMILES for 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid is O=C(O)C1c2ccccc2-c2ccccc2C(C(=O)O)S1(=O)=O.
What is the InChIKey of 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid?
The InChIKey is CPOHXQABLMIWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16(19)20)23(13,21)22/h1-8,13-14H,(H,17,18)(H,19,20).
What are the key properties of 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid?
6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid has a molecular weight of 332.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid is sourced from PubChem (CID 3066353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).