[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate

C22H16F4O4S2 — CID 59378240

IUPAC[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Oc3c(cc(F)cc3-c3ccccc3C(F)(F)F)S2)cc1
InChIInChI=1S/C22H16F4O4S2/c1-13-6-8-15(9-7-13)32(27,28)29-12-20-30-21-17(10-14(23)11-19(21)31-20)16-4-2-3-5-18(16)22(24,25)26/h2-11,20H,12H2,1H3
InChIKeyAHBVHQMSCNGCHE-UHFFFAOYSA-N
MW484.49 g/mol
LogP6.04
Rot. Bonds5

About [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate

[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59378240) has the molecular formula C22H16F4O4S2 and a molecular weight of 484.49 g/mol. Its IUPAC name is [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID59378240
Molecular FormulaC22H16F4O4S2
Molecular Weight484.49 g/mol
Exact Mass484.04
IUPAC Name[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Oc3c(cc(F)cc3-c3ccccc3C(F)(F)F)S2)cc1
InChIInChI=1S/C22H16F4O4S2/c1-13-6-8-15(9-7-13)32(27,28)29-12-20-30-21-17(10-14(23)11-19(21)31-20)16-4-2-3-5-18(16)22(24,25)26/h2-11,20H,12H2,1H3
InChIKeyAHBVHQMSCNGCHE-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 56.04
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

(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
[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
CID 18694190
2-[(9-Methoxy-4-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 3-(trifluoromethyl)benzenesulfonate
CID 20522847
(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-7-[2-(trifluoromethylsulfonyl)ethyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165614
(6aR,7S,10aS)-7-(2-ethylsulfonylethyl)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165617
(6aR,7S,10aS)-1,4-difluoro-7-(2-propylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25166191
(6aR,7S,10aS)-1,4-difluoro-7-(3-methylsulfonylpropyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25166388
1-[[2-(Benzenesulfonylmethyl)phenyl]methoxy]-3-fluoro-2-prop-1-en-2-ylbenzene
CID 57849894
Toluene-4-sulfonic acid 5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-ylmethyl ester
CID 59378226
[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol
CID 59378229
[6-Fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
CID 59378250
[[[4'-(Ethylsulfonyl)-2'-methyl-5-(trifluoromethyl)[1,1'-biphenyl]-2-yl]oxy]methyl]-benzene
CID 67280051

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate (CID 59378240) is [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Oc3c(cc(F)cc3-c3ccccc3C(F)(F)F)S2)cc1.
What is the InChIKey of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is AHBVHQMSCNGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O4S2/c1-13-6-8-15(9-7-13)32(27,28)29-12-20-30-21-17(10-14(23)11-19(21)31-20)16-4-2-3-5-18(16)22(24,25)26/h2-11,20H,12H2,1H3.
What are the key properties of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 484.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59378240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).