3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene

C15H16O5S2 — CID 70000074

IUPAC3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
SMILESCOc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)CS2(O)O
InChIInChI=1S/C15H16O5S2/c1-20-11-7-8-14-13(9-11)15(10-21(14,16)17)22(18,19)12-5-3-2-4-6-12/h2-9,15-17H,10H2,1H3
InChIKeyZSGNTNVTINQDLG-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.33
Rot. Bonds3

About 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene

3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene (PubChem CID 70000074) has the molecular formula C15H16O5S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
PubChem CID70000074
Molecular FormulaC15H16O5S2
Molecular Weight340.42 g/mol
Exact Mass340.04
IUPAC Name3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene
SMILESCOc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)CS2(O)O
InChIInChI=1S/C15H16O5S2/c1-20-11-7-8-14-13(9-11)15(10-21(14,16)17)22(18,19)12-5-3-2-4-6-12/h2-9,15-17H,10H2,1H3
InChIKeyZSGNTNVTINQDLG-UHFFFAOYSA-N
XLogP3.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene (CID 70000074) is 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene is COc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)CS2(O)O.
What is the InChIKey of 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene?
The InChIKey is ZSGNTNVTINQDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S2/c1-20-11-7-8-14-13(9-11)15(10-21(14,16)17)22(18,19)12-5-3-2-4-6-12/h2-9,15-17H,10H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene?
3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene has a molecular weight of 340.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1,1-dihydroxy-5-methoxy-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 70000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).