disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol

C81H66F12N18Na2O7S2 — CID 159811386

IUPACdisodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.Nc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])CNc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.O=S(=O)([O-])CNc1ccccc1.OCCCc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C22H19F3N4O.C20H16F3N5O3S.C19H14F3N5.C13H10F3N3.C7H9NO3S.2Na/c23-22(24,25)17-5-9-19(10-6-17)27-29-21-13-11-20(12-14-21)28-26-18-7-3-16(4-8-18)2-1-15-30;21-20(22,23)14-1-3-16(4-2-14)25-27-18-9-11-19(12-10-18)28-26-17-7-5-15(6-8-17)24-13-32(29,30)31;20-19(21,22)13-1-5-15(6-2-13)24-26-17-9-11-18(12-10-17)27-25-16-7-3-14(23)4-8-16;14-13(15,16)9-1-5-11(6-2-9)18-19-12-7-3-10(17)4-8-12;9-12(10,11)6-8-7-4-2-1-3-5-7;;/h3-14,30H,1-2,15H2;1-12,24H,13H2,(H,29,30,31);1-12H,23H2;1-8H,17H2;1-5,8H,6H2,(H,9,10,11);;/q;;;;;2*+1/p-2/b28-26+,29-27+;27-25+,28-26+;26-24+,27-25+;19-18+;;;
InChIKeyNLBLUKBSVWTSHV-XMFVTRRQSA-L
MW1741.63 g/mol
LogP20.34
Rot. Bonds23

About disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol

disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol (PubChem CID 159811386) has the molecular formula C81H66F12N18Na2O7S2 and a molecular weight of 1741.63 g/mol. Its IUPAC name is disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol.

Molecular Properties

Compound Namedisodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol
PubChem CID159811386
Molecular FormulaC81H66F12N18Na2O7S2
Molecular Weight1741.63 g/mol
Exact Mass1740.44
IUPAC Namedisodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.Nc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])CNc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.O=S(=O)([O-])CNc1ccccc1.OCCCc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C22H19F3N4O.C20H16F3N5O3S.C19H14F3N5.C13H10F3N3.C7H9NO3S.2Na/c23-22(24,25)17-5-9-19(10-6-17)27-29-21-13-11-20(12-14-21)28-26-18-7-3-16(4-8-18)2-1-15-30;21-20(22,23)14-1-3-16(4-2-14)25-27-18-9-11-19(12-10-18)28-26-17-7-5-15(6-8-17)24-13-32(29,30)31;20-19(21,22)13-1-5-15(6-2-13)24-26-17-9-11-18(12-10-17)27-25-16-7-3-14(23)4-8-16;14-13(15,16)9-1-5-11(6-2-9)18-19-12-7-3-10(17)4-8-12;9-12(10,11)6-8-7-4-2-1-3-5-7;;/h3-14,30H,1-2,15H2;1-12,24H,13H2,(H,29,30,31);1-12H,23H2;1-8H,17H2;1-5,8H,6H2,(H,9,10,11);;/q;;;;;2*+1/p-2/b28-26+,29-27+;27-25+,28-26+;26-24+,27-25+;19-18+;;;
InChIKeyNLBLUKBSVWTSHV-XMFVTRRQSA-L
XLogP20.34
TPSA383.77 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.63
LogP ≤ 520.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol?
The IUPAC name of disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol (CID 159811386) is disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol.
What is the SMILES notation for disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol?
The canonical SMILES for disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol is Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.Nc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])CNc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.O=S(=O)([O-])CNc1ccccc1.OCCCc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol?
The InChIKey is NLBLUKBSVWTSHV-XMFVTRRQSA-L. The full InChI is InChI=1S/C22H19F3N4O.C20H16F3N5O3S.C19H14F3N5.C13H10F3N3.C7H9NO3S.2Na/c23-22(24,25)17-5-9-19(10-6-17)27-29-21-13-11-20(12-14-21)28-26-18-7-3-16(4-8-18)2-1-15-30;21-20(22,23)14-1-3-16(4-2-14)25-27-18-9-11-19(12-10-18)28-26-17-7-5-15(6-8-17)24-13-32(29,30)31;20-19(21,22)13-1-5-15(6-2-13)24-26-17-9-11-18(12-10-17)27-25-16-7-3-14(23)4-8-16;14-13(15,16)9-1-5-11(6-2-9)18-19-12-7-3-10(17)4-8-12;9-12(10,11)6-8-7-4-2-1-3-5-7;;/h3-14,30H,1-2,15H2;1-12,24H,13H2,(H,29,30,31);1-12H,23H2;1-8H,17H2;1-5,8H,6H2,(H,9,10,11);;/q;;;;;2*+1/p-2/b28-26+,29-27+;27-25+,28-26+;26-24+,27-25+;19-18+;;;.
What are the key properties of disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol?
disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol has a molecular weight of 1741.63 g/mol, XLogP of 20.34, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol is sourced from PubChem (CID 159811386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).