[9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate

C20H12F2N2O10S2 — CID 90892534

IUPAC[9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)c2ccc(F)cc2)c1O)c1ccc(F)cc1
InChIInChI=1S/C20H12F2N2O10S2/c21-9-1-5-11(6-2-9)35(29,30)33-23-17(25)13-14(18(23)26)16-15(13)19(27)24(20(16)28)34-36(31,32)12-7-3-10(22)4-8-12/h1-8,25-28H
InChIKeyFSAUGYQGPDVWDP-UHFFFAOYSA-N
MW542.45 g/mol
LogP1.67
Rot. Bonds6

About [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate

[9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate (PubChem CID 90892534) has the molecular formula C20H12F2N2O10S2 and a molecular weight of 542.45 g/mol. Its IUPAC name is [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate
PubChem CID90892534
Molecular FormulaC20H12F2N2O10S2
Molecular Weight542.45 g/mol
Exact Mass541.99
IUPAC Name[9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)c2ccc(F)cc2)c1O)c1ccc(F)cc1
InChIInChI=1S/C20H12F2N2O10S2/c21-9-1-5-11(6-2-9)35(29,30)33-23-17(25)13-14(18(23)26)16-15(13)19(27)24(20(16)28)34-36(31,32)12-7-3-10(22)4-8-12/h1-8,25-28H
InChIKeyFSAUGYQGPDVWDP-UHFFFAOYSA-N
XLogP1.67
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.45
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate with MolForge

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Related Compounds

[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-chlorobenzenesulfonate
CID 91046608
(2,5-dihydroxypyrrol-1-yl) 4-fluorobenzenesulfonate
CID 54316839
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
CID 20671175
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333
2-hydroxyethyl 4-fluorobenzenesulfonate
CID 87089418
ethyl 4-fluorobenzenesulfonate
CID 15066302
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
CID 59087607
(4-fluorophenyl)-hydroxy-methylidene-oxo-λ6-sulfane
CID 91455649
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
4-(4-fluorobenzoyl)benzenesulfonic acid
CID 139945300

Frequently Asked Questions

What is the IUPAC name of [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate (CID 90892534) is [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate is O=S(=O)(On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)c2ccc(F)cc2)c1O)c1ccc(F)cc1.
What is the InChIKey of [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate?
The InChIKey is FSAUGYQGPDVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O10S2/c21-9-1-5-11(6-2-9)35(29,30)33-23-17(25)13-14(18(23)26)16-15(13)19(27)24(20(16)28)34-36(31,32)12-7-3-10(22)4-8-12/h1-8,25-28H.
What are the key properties of [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate?
[9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate has a molecular weight of 542.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 90892534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).