1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate

C75H72F8I3N3O21S3 — CID 158182148

IUPAC1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(NC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)Oc1cccc(NC(=O)OCC(F)(F)S(=O)(=O)[O-])c1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C13H19F4NO7S.2C13H13F2NO7S.3C12H10I/c1-9(2)10(19)24-8-6-18-11(20)25-7-4-3-5-12(14,15)13(16,17)26(21,22)23;1-8(2)11(17)23-10-5-3-9(4-6-10)16-12(18)22-7-13(14,15)24(19,20)21;1-8(2)11(17)23-10-5-3-4-9(6-10)16-12(18)22-7-13(14,15)24(19,20)21;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-8H2,2H3,(H,18,20)(H,21,22,23);2*3-6H,1,7H2,2H3,(H,16,18)(H,19,20,21);3*1-10H/q;;;3*+1/p-3
InChIKeyFYSMRXZXNJWOCE-UHFFFAOYSA-K
MW1980.30 g/mol
LogP4.93
Rot. Bonds29

About 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate

1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate (PubChem CID 158182148) has the molecular formula C75H72F8I3N3O21S3 and a molecular weight of 1980.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate
PubChem CID158182148
Molecular FormulaC75H72F8I3N3O21S3
Molecular Weight1980.30 g/mol
Exact Mass1979.08
IUPAC Name1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(NC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)Oc1cccc(NC(=O)OCC(F)(F)S(=O)(=O)[O-])c1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C13H19F4NO7S.2C13H13F2NO7S.3C12H10I/c1-9(2)10(19)24-8-6-18-11(20)25-7-4-3-5-12(14,15)13(16,17)26(21,22)23;1-8(2)11(17)23-10-5-3-9(4-6-10)16-12(18)22-7-13(14,15)24(19,20)21;1-8(2)11(17)23-10-5-3-4-9(6-10)16-12(18)22-7-13(14,15)24(19,20)21;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-8H2,2H3,(H,18,20)(H,21,22,23);2*3-6H,1,7H2,2H3,(H,16,18)(H,19,20,21);3*1-10H/q;;;3*+1/p-3
InChIKeyFYSMRXZXNJWOCE-UHFFFAOYSA-K
XLogP4.93
TPSA365.49 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001980.30
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate (CID 158182148) is 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate is C=C(C)C(=O)OCCNC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(NC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)Oc1cccc(NC(=O)OCC(F)(F)S(=O)(=O)[O-])c1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate?
The InChIKey is FYSMRXZXNJWOCE-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H19F4NO7S.2C13H13F2NO7S.3C12H10I/c1-9(2)10(19)24-8-6-18-11(20)25-7-4-3-5-12(14,15)13(16,17)26(21,22)23;1-8(2)11(17)23-10-5-3-9(4-6-10)16-12(18)22-7-13(14,15)24(19,20)21;1-8(2)11(17)23-10-5-3-4-9(6-10)16-12(18)22-7-13(14,15)24(19,20)21;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-8H2,2H3,(H,18,20)(H,21,22,23);2*3-6H,1,7H2,2H3,(H,16,18)(H,19,20,21);3*1-10H/q;;;3*+1/p-3.
What are the key properties of 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate?
1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate has a molecular weight of 1980.30 g/mol, XLogP of 4.93, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate is sourced from PubChem (CID 158182148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).