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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Related Compounds

2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]acetic acid
CID 22091972
3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092161
2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]-N,N-dimethylethanamine;hydrochloride
CID 70007574
1-[2-[4-[(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-3-yl)sulfonyl]phenoxy]ethyl]pyrrolidine
CID 70000513
(2R,3S,5S)-3-(benzenesulfonyl)-2-(2,4-dimethoxyphenyl)-5-phenyloxolane
CID 100944584
3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092110
7-(benzenesulfonyl)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 102056354
2-(5-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117202370
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
1-[9-(benzenesulfonyl)-4-hydroxy-6-methoxy-9H-fluoren-3-yl]ethanone
CID 102479883
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-1,1-dihydroxy-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 70000228

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).