2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride

C14H15ClO5S — CID 142380257

IUPAC2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride
SMILESO=C1CC(C2CCOCC2)Oc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H15ClO5S/c15-21(17,18)10-1-2-13-11(7-10)12(16)8-14(20-13)9-3-5-19-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyZXKXWNXXAFZHEB-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.37
Rot. Bonds2

About 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride

2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride (PubChem CID 142380257) has the molecular formula C14H15ClO5S and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride.

Molecular Properties

Compound Name2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride
PubChem CID142380257
Molecular FormulaC14H15ClO5S
Molecular Weight330.79 g/mol
Exact Mass330.03
IUPAC Name2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride
SMILESO=C1CC(C2CCOCC2)Oc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H15ClO5S/c15-21(17,18)10-1-2-13-11(7-10)12(16)8-14(20-13)9-3-5-19-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyZXKXWNXXAFZHEB-UHFFFAOYSA-N
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride?
The IUPAC name of 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride (CID 142380257) is 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride.
What is the SMILES notation for 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride?
The canonical SMILES for 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride is O=C1CC(C2CCOCC2)Oc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride?
The InChIKey is ZXKXWNXXAFZHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5S/c15-21(17,18)10-1-2-13-11(7-10)12(16)8-14(20-13)9-3-5-19-6-4-9/h1-2,7,9,14H,3-6,8H2.
What are the key properties of 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride?
2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride has a molecular weight of 330.79 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride is sourced from PubChem (CID 142380257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).