[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate

C22H17Cl2FO4S2 — CID 59378227

IUPAC[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H17Cl2FO4S2/c1-13-5-7-16(8-6-13)31(26,27)28-11-15-12-30-20-10-14(25)9-17(22(20)29-15)21-18(23)3-2-4-19(21)24/h2-10,15H,11-12H2,1H3
InChIKeyYDXDBOPYYWEZTR-UHFFFAOYSA-N
MW499.41 g/mol
LogP6.37
Rot. Bonds5

About [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate

[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59378227) has the molecular formula C22H17Cl2FO4S2 and a molecular weight of 499.41 g/mol. Its IUPAC name is [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID59378227
Molecular FormulaC22H17Cl2FO4S2
Molecular Weight499.41 g/mol
Exact Mass497.99
IUPAC Name[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H17Cl2FO4S2/c1-13-5-7-16(8-6-13)31(26,27)28-11-15-12-30-20-10-14(25)9-17(22(20)29-15)21-18(23)3-2-4-19(21)24/h2-10,15H,11-12H2,1H3
InChIKeyYDXDBOPYYWEZTR-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfonylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54582690
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54583658
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54583661
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-methylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54583662
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54585575
1,3-Dichloro-5-[2-(4-ethylsulfonylphenyl)ethoxy]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162675227
(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165615
2-benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromene
CID 24875801
2-Benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875804
[8-(2,6-Dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methanamine
CID 24897917
(R)-(8-(2,6Dichlorophenyl)-6-fluoro-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl-4-methylbenzenesulfonate
CID 25111868
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methylsulfonylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165411

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate (CID 59378227) is [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1.
What is the InChIKey of [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YDXDBOPYYWEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FO4S2/c1-13-5-7-16(8-6-13)31(26,27)28-11-15-12-30-20-10-14(25)9-17(22(20)29-15)21-18(23)3-2-4-19(21)24/h2-10,15H,11-12H2,1H3.
What are the key properties of [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 499.41 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59378227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).