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

C23H21FO4S — CID 18694201

IUPAC(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4ccccc4)c3O2)cc1
InChIInChI=1S/C23H21FO4S/c1-16-7-11-21(12-8-16)29(25,26)27-15-20-10-9-18-13-19(24)14-22(23(18)28-20)17-5-3-2-4-6-17/h2-8,11-14,20H,9-10,15H2,1H3
InChIKeyCPHXEIFWXJANBJ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.90
Rot. Bonds5

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

(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 18694201) has the molecular formula C23H21FO4S and a molecular weight of 412.48 g/mol. Its IUPAC name is (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID18694201
Molecular FormulaC23H21FO4S
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4ccccc4)c3O2)cc1
InChIInChI=1S/C23H21FO4S/c1-16-7-11-21(12-8-16)29(25,26)27-15-20-10-9-18-13-19(24)14-22(23(18)28-20)17-5-3-2-4-6-17/h2-8,11-14,20H,9-10,15H2,1H3
InChIKeyCPHXEIFWXJANBJ-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.90
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

(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165995
(2R)-8-Fluoro-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl 4-methylbenzenesulfonate
CID 10759436
(1'R,2S)-2-(2'-Tosyl-1',2'-dihydroxyethyl)-6-fluorochromane
CID 16655123
2-[(2R)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl 4-methylbenzene-1-sulfonate
CID 16655124
(7-Fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
CID 13792094
(7,8-Difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
CID 21221062
(6,7-Difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
CID 86652955
(5,7-Difluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl 4-methylbenzenesulfonate
CID 86652958
(R)-(7-fluoro-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl 4-methylbenzene-sulfonate
CID 86652959
(7-Fluoro-3,4-dihydro-2H-chromen-2-YL)methyl 4-methylbenzenesulfonate
CID 86652972
[(2R,3S)-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-3-yl] methanesulfonate
CID 138965825
(s)-6-Benzyloxy-2,5,7,8-tetramethyl-2-[2-tosyloxyethyl]-chroman
CID 11225673

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate (CID 18694201) is (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3cc(F)cc(-c4ccccc4)c3O2)cc1.
What is the InChIKey of (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is CPHXEIFWXJANBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO4S/c1-16-7-11-21(12-8-16)29(25,26)27-15-20-10-9-18-13-19(24)14-22(23(18)28-20)17-5-3-2-4-6-17/h2-8,11-14,20H,9-10,15H2,1H3.
What are the key properties of (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate?
(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 412.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18694201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).