3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide

C15H12O4S2 — CID 4525028

IUPAC3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)C2=CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H12O4S2/c1-11-6-8-12(9-7-11)21(18,19)15-10-20(16,17)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyHFUCVFKLJLIAHM-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.55
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide

3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide (PubChem CID 4525028) has the molecular formula C15H12O4S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide
PubChem CID4525028
Molecular FormulaC15H12O4S2
Molecular Weight320.39 g/mol
Exact Mass320.02
IUPAC Name3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)C2=CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H12O4S2/c1-11-6-8-12(9-7-11)21(18,19)15-10-20(16,17)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyHFUCVFKLJLIAHM-UHFFFAOYSA-N
XLogP2.55
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide (CID 4525028) is 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide is Cc1ccc(S(=O)(=O)C2=CS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide?
The InChIKey is HFUCVFKLJLIAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S2/c1-11-6-8-12(9-7-11)21(18,19)15-10-20(16,17)14-5-3-2-4-13(14)15/h2-10H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide?
3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide has a molecular weight of 320.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 4525028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).