2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate

C101H111F10O35S5-5 — CID 158410403

IUPAC2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate
SMILESCc1cc(C)c(OC(=O)C2CC(C(=O)Oc3c(C)cc(C)cc3C)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc3c(C)cc(C)cc3C)C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C)c1.Cc1cc(C)c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/2C28H32F2O8S.C18H22F2O6S.C14H16F2O6S.C13H14F2O7S/c1-14-7-16(3)23(17(4)8-14)37-26(32)21-11-20(25(31)28(29,30)39(34,35)36)12-22(13-21)27(33)38-24-18(5)9-15(2)10-19(24)6;1-14-9-16(3)23(17(4)10-14)37-26(32)20-7-8-21(25(31)28(29,30)39(34,35)36)22(13-20)27(33)38-24-18(5)11-15(2)12-19(24)6;1-10-8-11(2)15(12(3)9-10)26-17(22)14-6-4-13(5-7-14)16(21)18(19,20)27(23,24)25;1-8-6-9(2)13(10(3)7-8)22-12(18)5-4-11(17)14(15,16)23(19,20)21;1-7-4-8(2)11(9(3)5-7)22-10(16)6-21-12(17)13(14,15)23(18,19)20/h7-10,20-22H,11-13H2,1-6H3,(H,34,35,36);9-12,20-22H,7-8,13H2,1-6H3,(H,34,35,36);8-9,13-14H,4-7H2,1-3H3,(H,23,24,25);6-7H,4-5H2,1-3H3,(H,19,20,21);4-5H,6H2,1-3H3,(H,18,19,20)/p-5
InChIKeyGZFVEJGZNLXSKS-UHFFFAOYSA-I
MW2235.28 g/mol
LogP15.81
Rot. Bonds30

About 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate

2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate (PubChem CID 158410403) has the molecular formula C101H111F10O35S5-5 and a molecular weight of 2235.28 g/mol. Its IUPAC name is 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate.

Molecular Properties

Compound Name2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate
PubChem CID158410403
Molecular FormulaC101H111F10O35S5-5
Molecular Weight2235.28 g/mol
Exact Mass2233.54
IUPAC Name2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate
SMILESCc1cc(C)c(OC(=O)C2CC(C(=O)Oc3c(C)cc(C)cc3C)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc3c(C)cc(C)cc3C)C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C)c1.Cc1cc(C)c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/2C28H32F2O8S.C18H22F2O6S.C14H16F2O6S.C13H14F2O7S/c1-14-7-16(3)23(17(4)8-14)37-26(32)21-11-20(25(31)28(29,30)39(34,35)36)12-22(13-21)27(33)38-24-18(5)9-15(2)10-19(24)6;1-14-9-16(3)23(17(4)10-14)37-26(32)20-7-8-21(25(31)28(29,30)39(34,35)36)22(13-20)27(33)38-24-18(5)11-15(2)12-19(24)6;1-10-8-11(2)15(12(3)9-10)26-17(22)14-6-4-13(5-7-14)16(21)18(19,20)27(23,24)25;1-8-6-9(2)13(10(3)7-8)22-12(18)5-4-11(17)14(15,16)23(19,20)21;1-7-4-8(2)11(9(3)5-7)22-10(16)6-21-12(17)13(14,15)23(18,19)20/h7-10,20-22H,11-13H2,1-6H3,(H,34,35,36);9-12,20-22H,7-8,13H2,1-6H3,(H,34,35,36);8-9,13-14H,4-7H2,1-3H3,(H,23,24,25);6-7H,4-5H2,1-3H3,(H,19,20,21);4-5H,6H2,1-3H3,(H,18,19,20)/p-5
InChIKeyGZFVEJGZNLXSKS-UHFFFAOYSA-I
XLogP15.81
TPSA564.68 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.28
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate?
The IUPAC name of 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate (CID 158410403) is 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate.
What is the SMILES notation for 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate?
The canonical SMILES for 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate is Cc1cc(C)c(OC(=O)C2CC(C(=O)Oc3c(C)cc(C)cc3C)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc3c(C)cc(C)cc3C)C2)c(C)c1.Cc1cc(C)c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C)c1.Cc1cc(C)c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.Cc1cc(C)c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate?
The InChIKey is GZFVEJGZNLXSKS-UHFFFAOYSA-I. The full InChI is InChI=1S/2C28H32F2O8S.C18H22F2O6S.C14H16F2O6S.C13H14F2O7S/c1-14-7-16(3)23(17(4)8-14)37-26(32)21-11-20(25(31)28(29,30)39(34,35)36)12-22(13-21)27(33)38-24-18(5)9-15(2)10-19(24)6;1-14-9-16(3)23(17(4)10-14)37-26(32)20-7-8-21(25(31)28(29,30)39(34,35)36)22(13-20)27(33)38-24-18(5)11-15(2)12-19(24)6;1-10-8-11(2)15(12(3)9-10)26-17(22)14-6-4-13(5-7-14)16(21)18(19,20)27(23,24)25;1-8-6-9(2)13(10(3)7-8)22-12(18)5-4-11(17)14(15,16)23(19,20)21;1-7-4-8(2)11(9(3)5-7)22-10(16)6-21-12(17)13(14,15)23(18,19)20/h7-10,20-22H,11-13H2,1-6H3,(H,34,35,36);9-12,20-22H,7-8,13H2,1-6H3,(H,34,35,36);8-9,13-14H,4-7H2,1-3H3,(H,23,24,25);6-7H,4-5H2,1-3H3,(H,19,20,21);4-5H,6H2,1-3H3,(H,18,19,20)/p-5.
What are the key properties of 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate?
2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate has a molecular weight of 2235.28 g/mol, XLogP of 15.81, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[3,5-bis[(2,4,6-trimethylphenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2,5-dioxo-5-(2,4,6-trimethylphenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-trimethylphenoxy)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-trimethylphenoxy)carbonylcyclohexyl]ethanesulfonate is sourced from PubChem (CID 158410403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).