3,4-dihydro-1H-isochromene-5-sulfonyl chloride

C9H9ClO3S — CID 84696259

IUPAC3,4-dihydro-1H-isochromene-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2c1CCOC2
InChIInChI=1S/C9H9ClO3S/c10-14(11,12)9-3-1-2-7-6-13-5-4-8(7)9/h1-3H,4-6H2
InChIKeyWUMCVQYSKHNLAU-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.69
Rot. Bonds1

About 3,4-dihydro-1H-isochromene-5-sulfonyl chloride

3,4-dihydro-1H-isochromene-5-sulfonyl chloride (PubChem CID 84696259) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromene-5-sulfonyl chloride.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromene-5-sulfonyl chloride
PubChem CID84696259
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name3,4-dihydro-1H-isochromene-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2c1CCOC2
InChIInChI=1S/C9H9ClO3S/c10-14(11,12)9-3-1-2-7-6-13-5-4-8(7)9/h1-3H,4-6H2
InChIKeyWUMCVQYSKHNLAU-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromene-5-sulfonyl chloride?
The IUPAC name of 3,4-dihydro-1H-isochromene-5-sulfonyl chloride (CID 84696259) is 3,4-dihydro-1H-isochromene-5-sulfonyl chloride.
What is the SMILES notation for 3,4-dihydro-1H-isochromene-5-sulfonyl chloride?
The canonical SMILES for 3,4-dihydro-1H-isochromene-5-sulfonyl chloride is O=S(=O)(Cl)c1cccc2c1CCOC2.
What is the InChIKey of 3,4-dihydro-1H-isochromene-5-sulfonyl chloride?
The InChIKey is WUMCVQYSKHNLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c10-14(11,12)9-3-1-2-7-6-13-5-4-8(7)9/h1-3H,4-6H2.
What are the key properties of 3,4-dihydro-1H-isochromene-5-sulfonyl chloride?
3,4-dihydro-1H-isochromene-5-sulfonyl chloride has a molecular weight of 232.69 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromene-5-sulfonyl chloride is sourced from PubChem (CID 84696259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).