3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide

C16H16O6S2 — CID 22092110

IUPAC3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc(OC)c2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C16H16O6S2/c1-21-12-8-9-13(22-2)16-15(12)14(10-23(16,17)18)24(19,20)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3
InChIKeyVKDJLYNKDPTOKF-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.01
Rot. Bonds4

About 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092110) has the molecular formula C16H16O6S2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092110
Molecular FormulaC16H16O6S2
Molecular Weight368.43 g/mol
Exact Mass368.04
IUPAC Name3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc(OC)c2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C16H16O6S2/c1-21-12-8-9-13(22-2)16-15(12)14(10-23(16,17)18)24(19,20)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3
InChIKeyVKDJLYNKDPTOKF-UHFFFAOYSA-N
XLogP2.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092110) is 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide is COc1ccc(OC)c2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is VKDJLYNKDPTOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S2/c1-21-12-8-9-13(22-2)16-15(12)14(10-23(16,17)18)24(19,20)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 368.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).