6-sulfonyl-2,3,4,7-tetrahydrochromene

C9H10O3S — CID 88603498

IUPAC6-sulfonyl-2,3,4,7-tetrahydrochromene
SMILESO=S(=O)=C1C=C2CCCOC2=CC1
InChIInChI=1S/C9H10O3S/c10-13(11)8-3-4-9-7(6-8)2-1-5-12-9/h4,6H,1-3,5H2
InChIKeyVNIOJUOVFZMAFN-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.06
Rot. Bonds

About 6-sulfonyl-2,3,4,7-tetrahydrochromene

6-sulfonyl-2,3,4,7-tetrahydrochromene (PubChem CID 88603498) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 6-sulfonyl-2,3,4,7-tetrahydrochromene.

Molecular Properties

Compound Name6-sulfonyl-2,3,4,7-tetrahydrochromene
PubChem CID88603498
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name6-sulfonyl-2,3,4,7-tetrahydrochromene
SMILESO=S(=O)=C1C=C2CCCOC2=CC1
InChIInChI=1S/C9H10O3S/c10-13(11)8-3-4-9-7(6-8)2-1-5-12-9/h4,6H,1-3,5H2
InChIKeyVNIOJUOVFZMAFN-UHFFFAOYSA-N
XLogP1.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.06
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-2,3,4,7-tetrahydrochromene?
The IUPAC name of 6-sulfonyl-2,3,4,7-tetrahydrochromene (CID 88603498) is 6-sulfonyl-2,3,4,7-tetrahydrochromene.
What is the SMILES notation for 6-sulfonyl-2,3,4,7-tetrahydrochromene?
The canonical SMILES for 6-sulfonyl-2,3,4,7-tetrahydrochromene is O=S(=O)=C1C=C2CCCOC2=CC1.
What is the InChIKey of 6-sulfonyl-2,3,4,7-tetrahydrochromene?
The InChIKey is VNIOJUOVFZMAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-13(11)8-3-4-9-7(6-8)2-1-5-12-9/h4,6H,1-3,5H2.
What are the key properties of 6-sulfonyl-2,3,4,7-tetrahydrochromene?
6-sulfonyl-2,3,4,7-tetrahydrochromene has a molecular weight of 198.24 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfonyl-2,3,4,7-tetrahydrochromene is sourced from PubChem (CID 88603498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).