5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

C16H15ClO5S — CID 51202671

IUPAC5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1ccc(OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C16H15ClO5S/c1-23(18,19)13-4-2-12(3-5-13)22-10-11-8-14(17)16-15(9-11)20-6-7-21-16/h2-5,8-9H,6-7,10H2,1H3
InChIKeyXILCETFKYUSCTB-UHFFFAOYSA-N
MW354.81 g/mol
LogP3.09
Rot. Bonds4

About 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 51202671) has the molecular formula C16H15ClO5S and a molecular weight of 354.81 g/mol. Its IUPAC name is 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID51202671
Molecular FormulaC16H15ClO5S
Molecular Weight354.81 g/mol
Exact Mass354.03
IUPAC Name5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)c1ccc(OCc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C16H15ClO5S/c1-23(18,19)13-4-2-12(3-5-13)22-10-11-8-14(17)16-15(9-11)20-6-7-21-16/h2-5,8-9H,6-7,10H2,1H3
InChIKeyXILCETFKYUSCTB-UHFFFAOYSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 30019973
3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 71899929
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8942430
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7630611
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-sulfamoylphenyl)acetamide
CID 35053547
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-chlorophenoxy)acetamide
CID 78867480
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (CID 51202671) is 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is CS(=O)(=O)c1ccc(OCc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is XILCETFKYUSCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5S/c1-23(18,19)13-4-2-12(3-5-13)22-10-11-8-14(17)16-15(9-11)20-6-7-21-16/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 354.81 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 51202671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).