3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide

C11H12O4S2 — CID 2023350

IUPAC3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C11H12O4S2/c1-9-7-16(12,13)8-11(9)17(14,15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyLHDWXJHZEYPUIR-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.16
Rot. Bonds2

About 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide

3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 2023350) has the molecular formula C11H12O4S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID2023350
Molecular FormulaC11H12O4S2
Molecular Weight272.35 g/mol
Exact Mass272.02
IUPAC Name3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)C1
InChIInChI=1S/C11H12O4S2/c1-9-7-16(12,13)8-11(9)17(14,15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyLHDWXJHZEYPUIR-UHFFFAOYSA-N
XLogP1.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzenesulfonylbenzene;thiolane 1,1-dioxide
CID 70469989
1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene
CID 14022580
benzenesulfonylbenzene;ethane;methanol
CID 123145310
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
(2,3,3-trimethylcyclopropen-1-yl)sulfonylbenzene
CID 15082335
5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran
CID 72741045
1,2-bis(benzenesulfonyl)benzene
CID 19980733
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
benzenesulfonylbenzene;formonitrile
CID 174749173
2-(benzenesulfonyl)cyclohexen-1-ol
CID 175687193
3-(benzenesulfonyl)-4-methylthiophene
CID 1211761
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide (CID 2023350) is 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide is CC1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)C1.
What is the InChIKey of 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is LHDWXJHZEYPUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S2/c1-9-7-16(12,13)8-11(9)17(14,15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 272.35 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-methyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 2023350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).