6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine

C14H17ClO5S — CID 71930753

IUPAC6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=S(=O)(CC1CCOCC1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H17ClO5S/c15-11-7-12-13(20-6-5-19-12)8-14(11)21(16,17)9-10-1-3-18-4-2-10/h7-8,10H,1-6,9H2
InChIKeyRNEOLZCLLYSYPO-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.31
Rot. Bonds3

About 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine

6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 71930753) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID71930753
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Name6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=S(=O)(CC1CCOCC1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H17ClO5S/c15-11-7-12-13(20-6-5-19-12)8-14(11)21(16,17)9-10-1-3-18-4-2-10/h7-8,10H,1-6,9H2
InChIKeyRNEOLZCLLYSYPO-UHFFFAOYSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine (CID 71930753) is 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine is O=S(=O)(CC1CCOCC1)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RNEOLZCLLYSYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c15-11-7-12-13(20-6-5-19-12)8-14(11)21(16,17)9-10-1-3-18-4-2-10/h7-8,10H,1-6,9H2.
What are the key properties of 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 332.81 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 71930753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).