6-sulfonyl-5,7-dihydrochromene

C9H8O3S — CID 87897737

IUPAC6-sulfonyl-5,7-dihydrochromene
SMILESO=S(=O)=C1CC=C2OC=CC=C2C1
InChIInChI=1S/C9H8O3S/c10-13(11)8-3-4-9-7(6-8)2-1-5-12-9/h1-2,4-5H,3,6H2
InChIKeyJNMVNIFLWVOSII-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.19
Rot. Bonds

About 6-sulfonyl-5,7-dihydrochromene

6-sulfonyl-5,7-dihydrochromene (PubChem CID 87897737) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 6-sulfonyl-5,7-dihydrochromene.

Molecular Properties

Compound Name6-sulfonyl-5,7-dihydrochromene
PubChem CID87897737
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name6-sulfonyl-5,7-dihydrochromene
SMILESO=S(=O)=C1CC=C2OC=CC=C2C1
InChIInChI=1S/C9H8O3S/c10-13(11)8-3-4-9-7(6-8)2-1-5-12-9/h1-2,4-5H,3,6H2
InChIKeyJNMVNIFLWVOSII-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfonyl-5,7-dihydrochromene?
The IUPAC name of 6-sulfonyl-5,7-dihydrochromene (CID 87897737) is 6-sulfonyl-5,7-dihydrochromene.
What is the SMILES notation for 6-sulfonyl-5,7-dihydrochromene?
The canonical SMILES for 6-sulfonyl-5,7-dihydrochromene is O=S(=O)=C1CC=C2OC=CC=C2C1.
What is the InChIKey of 6-sulfonyl-5,7-dihydrochromene?
The InChIKey is JNMVNIFLWVOSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-13(11)8-3-4-9-7(6-8)2-1-5-12-9/h1-2,4-5H,3,6H2.
What are the key properties of 6-sulfonyl-5,7-dihydrochromene?
6-sulfonyl-5,7-dihydrochromene has a molecular weight of 196.23 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfonyl-5,7-dihydrochromene is sourced from PubChem (CID 87897737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).