[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

C20H12Cl2N2O10S2 — CID 91046608

IUPAC[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
SMILESO=S(=O)(On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)c2ccc(Cl)cc2)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N2O10S2/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
InChIKeyIIIFRTXSDLEYSA-UHFFFAOYSA-N
MW575.36 g/mol
LogP2.70
Rot. Bonds6

About [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

[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 (PubChem CID 91046608) has the molecular formula C20H12Cl2N2O10S2 and a molecular weight of 575.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91046608
Molecular FormulaC20H12Cl2N2O10S2
Molecular Weight575.36 g/mol
Exact Mass573.93
IUPAC Name[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
SMILESO=S(=O)(On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)c2ccc(Cl)cc2)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N2O10S2/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
InChIKeyIIIFRTXSDLEYSA-UHFFFAOYSA-N
XLogP2.70
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.36
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Related Compounds

[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
[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate
CID 87734502
(2,5-dihydroxypyrrol-1-yl) 4-fluorobenzenesulfonate
CID 54316839
1-(4-chlorophenyl)sulfonylazepine
CID 15005525
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
(propan-2-ylideneamino) 4-chlorobenzenesulfonate
CID 155902962
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
benzene;4-chlorobenzenesulfonic acid
CID 159988924
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate
CID 118022081
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)c2ccc(Cl)cc2)c1O)c1ccc(Cl)cc1.
What is the InChIKey of [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?
The InChIKey is IIIFRTXSDLEYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O10S2/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-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?
[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 has a molecular weight of 575.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91046608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).