5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid

C15H16O6S2 — CID 172769008

IUPAC5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid
SMILESCOS(=O)(=O)C1(c2ccc3sc(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C15H16O6S2/c1-20-23(18,19)15(4-6-21-7-5-15)11-2-3-12-10(8-11)9-13(22-12)14(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyMRURAVJZTQBRKH-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.58
Rot. Bonds4

About 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid

5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid (PubChem CID 172769008) has the molecular formula C15H16O6S2 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid
PubChem CID172769008
Molecular FormulaC15H16O6S2
Molecular Weight356.42 g/mol
Exact Mass356.04
IUPAC Name5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid
SMILESCOS(=O)(=O)C1(c2ccc3sc(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C15H16O6S2/c1-20-23(18,19)15(4-6-21-7-5-15)11-2-3-12-10(8-11)9-13(22-12)14(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyMRURAVJZTQBRKH-UHFFFAOYSA-N
XLogP2.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid (CID 172769008) is 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid is COS(=O)(=O)C1(c2ccc3sc(C(=O)O)cc3c2)CCOCC1.
What is the InChIKey of 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is MRURAVJZTQBRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S2/c1-20-23(18,19)15(4-6-21-7-5-15)11-2-3-12-10(8-11)9-13(22-12)14(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid?
5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 172769008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).