2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate

C43H41F4O11S- — CID 176603410

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3OC2C2C4CCC(O4)C32)cc(C2CC3OC2C2C4CCC(O4)C32)cc1C1CC2OC1C1C3CCC(O3)C21
InChIInChI=1S/C43H42F4O11S/c44-34-36(46)42(59(49,50)51)37(47)35(45)41(34)58-43(48)27-14(16-10-25-29-19-2-5-22(53-19)32(29)39(16)56-25)7-12(13-9-24-28-18-1-4-21(52-18)31(28)38(13)55-24)8-15(27)17-11-26-30-20-3-6-23(54-20)33(30)40(17)57-26/h7-8,13,16-26,28-33,38-40H,1-6,9-11H2,(H,49,50,51)/p-1
InChIKeyVSKKLJCLMGPEKF-UHFFFAOYSA-M
MW841.85 g/mol
LogP5.51
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176603410) has the molecular formula C43H41F4O11S- and a molecular weight of 841.85 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate
PubChem CID176603410
Molecular FormulaC43H41F4O11S-
Molecular Weight841.85 g/mol
Exact Mass841.23
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3OC2C2C4CCC(O4)C32)cc(C2CC3OC2C2C4CCC(O4)C32)cc1C1CC2OC1C1C3CCC(O3)C21
InChIInChI=1S/C43H42F4O11S/c44-34-36(46)42(59(49,50)51)37(47)35(45)41(34)58-43(48)27-14(16-10-25-29-19-2-5-22(53-19)32(29)39(16)56-25)7-12(13-9-24-28-18-1-4-21(52-18)31(28)38(13)55-24)8-15(27)17-11-26-30-20-3-6-23(54-20)33(30)40(17)57-26/h7-8,13,16-26,28-33,38-40H,1-6,9-11H2,(H,49,50,51)/p-1
InChIKeyVSKKLJCLMGPEKF-UHFFFAOYSA-M
XLogP5.51
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.85
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate (CID 176603410) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3OC2C2C4CCC(O4)C32)cc(C2CC3OC2C2C4CCC(O4)C32)cc1C1CC2OC1C1C3CCC(O3)C21.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate?
The InChIKey is VSKKLJCLMGPEKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H42F4O11S/c44-34-36(46)42(59(49,50)51)37(47)35(45)41(34)58-43(48)27-14(16-10-25-29-19-2-5-22(53-19)32(29)39(16)56-25)7-12(13-9-24-28-18-1-4-21(52-18)31(28)38(13)55-24)8-15(27)17-11-26-30-20-3-6-23(54-20)33(30)40(17)57-26/h7-8,13,16-26,28-33,38-40H,1-6,9-11H2,(H,49,50,51)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 841.85 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).