2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol

C13H12O3S — CID 25195074

IUPAC2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol
SMILESO=S(=O)(C1=C(O)C=CCC=C1)c1ccccc1
InChIInChI=1S/C13H12O3S/c14-12-9-5-2-6-10-13(12)17(15,16)11-7-3-1-4-8-11/h1,3-10,14H,2H2
InChIKeyYERYZZRYNPUVLL-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.75
Rot. Bonds2

About 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol

2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol (PubChem CID 25195074) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol
PubChem CID25195074
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol
SMILESO=S(=O)(C1=C(O)C=CCC=C1)c1ccccc1
InChIInChI=1S/C13H12O3S/c14-12-9-5-2-6-10-13(12)17(15,16)11-7-3-1-4-8-11/h1,3-10,14H,2H2
InChIKeyYERYZZRYNPUVLL-UHFFFAOYSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol (CID 25195074) is 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol is O=S(=O)(C1=C(O)C=CCC=C1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol?
The InChIKey is YERYZZRYNPUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c14-12-9-5-2-6-10-13(12)17(15,16)11-7-3-1-4-8-11/h1,3-10,14H,2H2.
What are the key properties of 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol?
2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol has a molecular weight of 248.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)cyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 25195074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).