4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride

C12H13ClO4S — CID 82276138

IUPAC4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride
SMILESCC(C)c1cc2c(c(S(=O)(=O)Cl)c1)OCCC2=O
InChIInChI=1S/C12H13ClO4S/c1-7(2)8-5-9-10(14)3-4-17-12(9)11(6-8)18(13,15)16/h5-7H,3-4H2,1-2H3
InChIKeyBOLRHWYBZOISNU-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.70
Rot. Bonds2

About 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride

4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride (PubChem CID 82276138) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride.

Molecular Properties

Compound Name4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride
PubChem CID82276138
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride
SMILESCC(C)c1cc2c(c(S(=O)(=O)Cl)c1)OCCC2=O
InChIInChI=1S/C12H13ClO4S/c1-7(2)8-5-9-10(14)3-4-17-12(9)11(6-8)18(13,15)16/h5-7H,3-4H2,1-2H3
InChIKeyBOLRHWYBZOISNU-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride?
The IUPAC name of 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride (CID 82276138) is 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride.
What is the SMILES notation for 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride?
The canonical SMILES for 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride is CC(C)c1cc2c(c(S(=O)(=O)Cl)c1)OCCC2=O.
What is the InChIKey of 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride?
The InChIKey is BOLRHWYBZOISNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-7(2)8-5-9-10(14)3-4-17-12(9)11(6-8)18(13,15)16/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride?
4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride has a molecular weight of 288.75 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-propan-2-yl-2,3-dihydrochromene-8-sulfonyl chloride is sourced from PubChem (CID 82276138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).