1-(benzenesulfonyl)cyclohepta-1,3,5-triene

C13H12O2S — CID 15499467

IUPAC1-(benzenesulfonyl)cyclohepta-1,3,5-triene
SMILESO=S(=O)(C1=CC=CC=CC1)c1ccccc1
InChIInChI=1S/C13H12O2S/c14-16(15,13-10-6-3-7-11-13)12-8-4-1-2-5-9-12/h1-8,10-11H,9H2
InChIKeyWMUVKQRPNXGPCW-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.86
Rot. Bonds2

About 1-(benzenesulfonyl)cyclohepta-1,3,5-triene

1-(benzenesulfonyl)cyclohepta-1,3,5-triene (PubChem CID 15499467) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-(benzenesulfonyl)cyclohepta-1,3,5-triene
PubChem CID15499467
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name1-(benzenesulfonyl)cyclohepta-1,3,5-triene
SMILESO=S(=O)(C1=CC=CC=CC1)c1ccccc1
InChIInChI=1S/C13H12O2S/c14-16(15,13-10-6-3-7-11-13)12-8-4-1-2-5-9-12/h1-8,10-11H,9H2
InChIKeyWMUVKQRPNXGPCW-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
CID 22298015
benzenesulfonylbenzene;ethane;methanol
CID 123145310
carbon monoxide;iron;(5-methoxycyclohexa-1,3-dien-1-yl)sulfonylbenzene
CID 11811206
2-(benzenesulfonyl)-3-methylcyclohepta-1,3,5-triene
CID 142168191
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid
CID 10891180
cyclopenten-1-ylsulfonylbenzene
CID 580522
3-(benzenesulfonyl)cyclopent-2-en-1-one
CID 12553274
[(1S)-3-(benzenesulfonyl)cyclohexa-2,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 101044433
1,2-bis(benzenesulfonyl)benzene
CID 19980733
benzenesulfonylbenzene;formonitrile
CID 174749173
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)cyclohepta-1,3,5-triene?
The IUPAC name of 1-(benzenesulfonyl)cyclohepta-1,3,5-triene (CID 15499467) is 1-(benzenesulfonyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-(benzenesulfonyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-(benzenesulfonyl)cyclohepta-1,3,5-triene is O=S(=O)(C1=CC=CC=CC1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)cyclohepta-1,3,5-triene?
The InChIKey is WMUVKQRPNXGPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-16(15,13-10-6-3-7-11-13)12-8-4-1-2-5-9-12/h1-8,10-11H,9H2.
What are the key properties of 1-(benzenesulfonyl)cyclohepta-1,3,5-triene?
1-(benzenesulfonyl)cyclohepta-1,3,5-triene has a molecular weight of 232.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 15499467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).