[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate

C16H14O6S3 — CID 13286041

IUPAC[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2cc3ccc(OS(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3
InChIKeyOPKQAMCWGICRGH-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.25
Rot. Bonds5

About [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate

[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate (PubChem CID 13286041) has the molecular formula C16H14O6S3 and a molecular weight of 398.48 g/mol. Its IUPAC name is [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate
PubChem CID13286041
Molecular FormulaC16H14O6S3
Molecular Weight398.48 g/mol
Exact Mass398.00
IUPAC Name[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2cc3ccc(OS(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3
InChIKeyOPKQAMCWGICRGH-UHFFFAOYSA-N
XLogP3.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate?
The IUPAC name of [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate (CID 13286041) is [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2cc3ccc(OS(C)(=O)=O)cc3s2)cc1.
What is the InChIKey of [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate?
The InChIKey is OPKQAMCWGICRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3.
What are the key properties of [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate?
[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate has a molecular weight of 398.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 13286041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).