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

C22H18ClFO4S2 — CID 59378235

IUPAC[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1
InChIInChI=1S/C22H18ClFO4S2/c1-14-6-8-17(9-7-14)30(25,26)27-12-16-13-29-21-11-15(24)10-19(22(21)28-16)18-4-2-3-5-20(18)23/h2-11,16H,12-13H2,1H3
InChIKeyPTHRJDDHGOJIES-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.71
Rot. Bonds5

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

[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59378235) has the molecular formula C22H18ClFO4S2 and a molecular weight of 464.97 g/mol. Its IUPAC name is [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID59378235
Molecular FormulaC22H18ClFO4S2
Molecular Weight464.97 g/mol
Exact Mass464.03
IUPAC Name[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1
InChIInChI=1S/C22H18ClFO4S2/c1-14-6-8-17(9-7-14)30(25,26)27-12-16-13-29-21-11-15(24)10-19(22(21)28-16)18-4-2-3-5-20(18)23/h2-11,16H,12-13H2,1H3
InChIKeyPTHRJDDHGOJIES-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sch-900229
CID 25164607
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(2-ethylsulfonylethyl)-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164609
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164811
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-propan-2-ylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 25164812
(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
CID 46884826
(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
2-[[(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6a-yl]oxy]-N,N-dimethylethanesulfonamide
CID 54586561
(4R,4aR,10bR)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
CID 71458663

Frequently Asked Questions

What is the IUPAC name of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate (CID 59378235) is [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CSc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1.
What is the InChIKey of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PTHRJDDHGOJIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO4S2/c1-14-6-8-17(9-7-14)30(25,26)27-12-16-13-29-21-11-15(24)10-19(22(21)28-16)18-4-2-3-5-20(18)23/h2-11,16H,12-13H2,1H3.
What are the key properties of [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate?
[8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 464.97 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59378235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).