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

C23H20ClFO4S — CID 86609109

IUPAC[8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1
InChIInChI=1S/C23H20ClFO4S/c1-15-6-10-19(11-7-15)30(26,27)28-14-18-9-8-16-12-17(25)13-21(23(16)29-18)20-4-2-3-5-22(20)24/h2-7,10-13,18H,8-9,14H2,1H3
InChIKeyQNKVCNVPOWEQTN-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.55
Rot. Bonds5

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

[8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86609109) has the molecular formula C23H20ClFO4S and a molecular weight of 446.93 g/mol. Its IUPAC name is [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86609109
Molecular FormulaC23H20ClFO4S
Molecular Weight446.93 g/mol
Exact Mass446.08
IUPAC Name[8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1
InChIInChI=1S/C23H20ClFO4S/c1-15-6-10-19(11-7-15)30(26,27)28-14-18-9-8-16-12-17(25)13-21(23(16)29-18)20-4-2-3-5-22(20)24/h2-7,10-13,18H,8-9,14H2,1H3
InChIKeyQNKVCNVPOWEQTN-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
CID 46884826
(7-Fluoro-3,4-dihydro-2H-chromen-2-YL)methyl 4-methylbenzenesulfonate
CID 86652972
[7-(4-Chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
CID 166445020
(8-ethynyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694175
(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694201
(6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 21460869
4-(4-Chlorophenyl)sulfonyl-6-fluoro-2,4-dimethyl-2,3-dihydrochromene
CID 24875803
2-Benzyl-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875804
(R)-(8-(2,6Dichlorophenyl)-6-fluoro-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl-4-methylbenzenesulfonate
CID 25111868
2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethyl 4-methylbenzenesulfonate
CID 58445309
[(4R,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]methyl 4-methylbenzenesulfonate
CID 58445334
[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58646946

Frequently Asked Questions

What is the IUPAC name of [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (CID 86609109) is [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1.
What is the InChIKey of [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QNKVCNVPOWEQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFO4S/c1-15-6-10-19(11-7-15)30(26,27)28-14-18-9-8-16-12-17(25)13-21(23(16)29-18)20-4-2-3-5-22(20)24/h2-7,10-13,18H,8-9,14H2,1H3.
What are the key properties of [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
[8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 446.93 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86609109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).