2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide

C90H86N6O18S6-2 — CID 157133596

IUPAC2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
SMILESCOOSNCCCc1nc(CCCNS(C)(=O)=O)nc(Nc2cccc(S(=O)(=O)O)c2)n1.Cc1cccc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].Cc1ccccc1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].O=S(=O)=O
InChIInChI=1S/C37H32O4S.C36H30O4S.C17H26N6O7S3.O3S/c1-23-9-7-10-24(2)32(23)19-27-15-17-29-34(21-27)41-35-22-28(20-33-25(3)11-8-12-26(33)4)16-18-30(35)37(29)31-13-5-6-14-36(31)42(38,39)40;1-23-9-4-5-12-28(23)19-26-15-17-29-33(21-26)40-34-22-27(20-32-24(2)10-8-11-25(32)3)16-18-30(34)36(29)31-13-6-7-14-35(31)41(37,38)39;1-29-30-31-18-10-4-8-15-21-16(9-5-11-19-32(2,24)25)23-17(22-15)20-13-6-3-7-14(12-13)33(26,27)28;1-4(2)3/h5-19,21-22H,20H2,1-4H3,(H,38,39,40);4-19,21-22H,20H2,1-3H3,(H,37,38,39);3,6-7,12,18-19H,4-5,8-11H2,1-2H3,(H,26,27,28)(H,20,21,22,23);/p-2/b27-19+;26-19+;;
InChIKeyAJIXRJGWIVVPNC-MUEPEANNSA-L
MW1732.10 g/mol
LogP12.89
Rot. Bonds25

About 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide

2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide (PubChem CID 157133596) has the molecular formula C90H86N6O18S6-2 and a molecular weight of 1732.10 g/mol. Its IUPAC name is 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
PubChem CID157133596
Molecular FormulaC90H86N6O18S6-2
Molecular Weight1732.10 g/mol
Exact Mass1730.43
IUPAC Name2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
SMILESCOOSNCCCc1nc(CCCNS(C)(=O)=O)nc(Nc2cccc(S(=O)(=O)O)c2)n1.Cc1cccc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].Cc1ccccc1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].O=S(=O)=O
InChIInChI=1S/C37H32O4S.C36H30O4S.C17H26N6O7S3.O3S/c1-23-9-7-10-24(2)32(23)19-27-15-17-29-34(21-27)41-35-22-28(20-33-25(3)11-8-12-26(33)4)16-18-30(35)37(29)31-13-5-6-14-36(31)42(38,39)40;1-23-9-4-5-12-28(23)19-26-15-17-29-33(21-26)40-34-22-27(20-32-24(2)10-8-11-25(32)3)16-18-30(34)36(29)31-13-6-7-14-35(31)41(37,38)39;1-29-30-31-18-10-4-8-15-21-16(9-5-11-19-32(2,24)25)23-17(22-15)20-13-6-3-7-14(12-13)33(26,27)28;1-4(2)3/h5-19,21-22H,20H2,1-4H3,(H,38,39,40);4-19,21-22H,20H2,1-3H3,(H,37,38,39);3,6-7,12,18-19H,4-5,8-11H2,1-2H3,(H,26,27,28)(H,20,21,22,23);/p-2/b27-19+;26-19+;;
InChIKeyAJIXRJGWIVVPNC-MUEPEANNSA-L
XLogP12.89
TPSA365.80 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.10
LogP ≤ 512.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide with MolForge

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Related Compounds

2-[3-(2,6-dimethylphenyl)imino-6-[(2,6-dimethylphenyl)methyl]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide;tris(2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]-N-(2-ethylhexyl)benzenesulfonamide);2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;bis(N-(2-ethylhexyl)methanesulfonamide);methane;methanesulfonate;3-[[methyl(sulfinato)amino]methyl]heptane;bis(sulfur trioxide)
CID 162119764
copper;hexasodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene;2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate;methanesulfonate;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 157442322
3-amino-5-[(E)-[6-[(3-amino-2,4,6-trimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]methyl]-2,4,6-trimethylbenzenesulfonic acid
CID 159590988
copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 158442042
3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157285281
copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;sulfur trioxide
CID 158782987
2-[(6E)-3-(aminomethyl)-6-(aminomethylidene)xanthen-9-yl]benzenesulfonic acid
CID 146847452
3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 123193521
3-[[4-anilino-6-[2-[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)amino]methyl]phenyl]ethyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 165072745
tricopper;2-[[4-amino-6-[3-(methanesulfonamido)propyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;N-(2,3-dihydroxypropyl)methanesulfonamide;2-[[4-(dimethylamino)-6-[3-(methanesulfonamido)propyl]-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;tris(2,5,11,20,29,38,40-heptaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene);methanesulfonamide;3-[[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;methanesulfonic acid
CID 159039664
3-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;4-[[4-[(methoxymethylamino)methylamino]oxysulfanyl-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
CID 158870078
3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide
CID 160818573

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The IUPAC name of 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide (CID 157133596) is 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide is COOSNCCCc1nc(CCCNS(C)(=O)=O)nc(Nc2cccc(S(=O)(=O)O)c2)n1.Cc1cccc(C)c1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].Cc1ccccc1/C=c1\ccc2c(c1)Oc1cc(Cc3c(C)cccc3C)ccc1C=2c1ccccc1S(=O)(=O)[O-].O=S(=O)=O.
What is the InChIKey of 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The InChIKey is AJIXRJGWIVVPNC-MUEPEANNSA-L. The full InChI is InChI=1S/C37H32O4S.C36H30O4S.C17H26N6O7S3.O3S/c1-23-9-7-10-24(2)32(23)19-27-15-17-29-34(21-27)41-35-22-28(20-33-25(3)11-8-12-26(33)4)16-18-30(35)37(29)31-13-5-6-14-36(31)42(38,39)40;1-23-9-4-5-12-28(23)19-26-15-17-29-33(21-26)40-34-22-27(20-32-24(2)10-8-11-25(32)3)16-18-30(34)36(29)31-13-6-7-14-35(31)41(37,38)39;1-29-30-31-18-10-4-8-15-21-16(9-5-11-19-32(2,24)25)23-17(22-15)20-13-6-3-7-14(12-13)33(26,27)28;1-4(2)3/h5-19,21-22H,20H2,1-4H3,(H,38,39,40);4-19,21-22H,20H2,1-3H3,(H,37,38,39);3,6-7,12,18-19H,4-5,8-11H2,1-2H3,(H,26,27,28)(H,20,21,22,23);/p-2/b27-19+;26-19+;;.
What are the key properties of 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide has a molecular weight of 1732.10 g/mol, XLogP of 12.89, 25 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2,6-dimethylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;2-[(6E)-3-[(2,6-dimethylphenyl)methyl]-6-[(2-methylphenyl)methylidene]xanthen-9-yl]benzenesulfonate;3-[[4-[3-(methanesulfonamido)propyl]-6-[3-(methylperoxysulfanylamino)propyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 157133596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).