2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene

C14H14O2S — CID 142168191

IUPAC2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CCC=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O2S/c1-12-8-4-2-7-11-14(12)17(15,16)13-9-5-3-6-10-13/h2-6,8-11H,7H2,1H3
InChIKeyRXYJXYCOCUZHLV-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.25
Rot. Bonds2

About 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene

2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene (PubChem CID 142168191) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene
PubChem CID142168191
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CCC=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O2S/c1-12-8-4-2-7-11-14(12)17(15,16)13-9-5-3-6-10-13/h2-6,8-11H,7H2,1H3
InChIKeyRXYJXYCOCUZHLV-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)cyclohepta-1,3,5-triene
CID 15499467
benzenesulfonylbenzene;ethane;methanol
CID 123145310
ethane;methane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;toluene
CID 159843213
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
(2,3,3-trimethylcyclopropen-1-yl)sulfonylbenzene
CID 15082335
(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 142036993
1,2-bis(benzenesulfonyl)benzene
CID 19980733
benzenesulfonylbenzene;formonitrile
CID 174749173
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
benzenesulfonylbenzene;thiolane 1,1-dioxide
CID 70469989

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene (CID 142168191) is 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene is CC1=CC=CCC=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene?
The InChIKey is RXYJXYCOCUZHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-12-8-4-2-7-11-14(12)17(15,16)13-9-5-3-6-10-13/h2-6,8-11H,7H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene?
2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene has a molecular weight of 246.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142168191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).