[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate

C25H21FO5S — CID 58948727

IUPAC[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3c4ccccc4C(=O)c4ccc(F)cc4[C@H]3O2)cc1
InChIInChI=1S/C25H21FO5S/c1-15-6-9-18(10-7-15)32(28,29)30-14-17-13-23-19-4-2-3-5-20(19)24(27)21-11-8-16(26)12-22(21)25(23)31-17/h2-12,17,23,25H,13-14H2,1H3/t17-,23-,25-/m1/s1
InChIKeyWCKTXNOVYRVIFC-WQWSHVPRSA-N
MW452.50 g/mol
LogP4.70
Rot. Bonds4

About [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate

[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58948727) has the molecular formula C25H21FO5S and a molecular weight of 452.50 g/mol. Its IUPAC name is [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID58948727
Molecular FormulaC25H21FO5S
Molecular Weight452.50 g/mol
Exact Mass452.11
IUPAC Name[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3c4ccccc4C(=O)c4ccc(F)cc4[C@H]3O2)cc1
InChIInChI=1S/C25H21FO5S/c1-15-6-9-18(10-7-15)32(28,29)30-14-17-13-23-19-4-2-3-5-20(19)24(27)21-11-8-16(26)12-22(21)25(23)31-17/h2-12,17,23,25H,13-14H2,1H3/t17-,23-,25-/m1/s1
InChIKeyWCKTXNOVYRVIFC-WQWSHVPRSA-N
XLogP4.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599349
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
[7-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599286
[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599090
[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
CID 59378250
(4-fluoro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599111
[7-(2,5-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599150
[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599086
[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
CID 86608724
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate (CID 58948727) is [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3c4ccccc4C(=O)c4ccc(F)cc4[C@H]3O2)cc1.
What is the InChIKey of [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WCKTXNOVYRVIFC-WQWSHVPRSA-N. The full InChI is InChI=1S/C25H21FO5S/c1-15-6-9-18(10-7-15)32(28,29)30-14-17-13-23-19-4-2-3-5-20(19)24(27)21-11-8-16(26)12-22(21)25(23)31-17/h2-12,17,23,25H,13-14H2,1H3/t17-,23-,25-/m1/s1.
What are the key properties of [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 452.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-17-fluoro-13-oxo-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58948727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).