disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide

C65H58N2Na2O14S4 — CID 159329305

About disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide

disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide (PubChem CID 159329305) has the molecular formula C65H58N2Na2O14S4 and a molecular weight of 1265.43 g/mol. Its IUPAC name is disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide
• PubChem CID: 159329305
• Molecular Formula: C65H58N2Na2O14S4
• Molecular Weight: 1265.43 g/mol
• Exact Mass: 1264.26
• IUPAC Name: disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide
• SMILES: C.C.COc1ccc(-c2ccc(Oc3[c-]cc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)c(S(=O)(=O)[O-])c4)cc3)cc2)cc1.Nc1cccc(Cc2cccc(N)c2)c1.O=S(=O)=O.[Na+].[Na+]
• InChI: InChI=1S/C50H37O11S3.C13H14N2.2CH4.2Na.O3S/c1-34-3-25-45(26-4-34)62(51,52)46-27-21-42(22-28-46)59-41-17-9-37(10-18-41)38-11-19-44(20-12-38)61-49-32-31-48(33-50(49)64(55,56)57)63(53,54)47-29-23-43(24-30-47)60-40-15-7-36(8-16-40)35-5-13-39(58-2)14-6-35;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;;;;;1-4(2)3/h3-23,25-33H,1-2H3,(H,55,56,57);1-6,8-9H,7,14-15H2;2*1H4;;;/q-1;;;;2*+1;/p-1
• InChIKey: ISLLZZQYWUWIOV-UHFFFAOYSA-M
• XLogP: 7.80
• TPSA: 265.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.43
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide?

The IUPAC name of disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide (CID 159329305) is disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide.

What is the SMILES notation for disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide?

The canonical SMILES for disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide is C.C.COc1ccc(-c2ccc(Oc3[c-]cc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)c(S(=O)(=O)[O-])c4)cc3)cc2)cc1.Nc1cccc(Cc2cccc(N)c2)c1.O=S(=O)=O.[Na+].[Na+].

What is the InChIKey of disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide?

The InChIKey is ISLLZZQYWUWIOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H37O11S3.C13H14N2.2CH4.2Na.O3S/c1-34-3-25-45(26-4-34)62(51,52)46-27-21-42(22-28-46)59-41-17-9-37(10-18-41)38-11-19-44(20-12-38)61-49-32-31-48(33-50(49)64(55,56)57)63(53,54)47-29-23-43(24-30-47)60-40-15-7-36(8-16-40)35-5-13-39(58-2)14-6-35;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;;;;;1-4(2)3/h3-23,25-33H,1-2H3,(H,55,56,57);1-6,8-9H,7,14-15H2;2*1H4;;;/q-1;;;;2*+1;/p-1.

What are the key properties of disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide?

disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide has a molecular weight of 1265.43 g/mol, XLogP of 7.80, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[(3-aminophenyl)methyl]aniline;methane;5-[4-[4-(4-methoxyphenyl)phenoxy]benzene-5-id-1-yl]sulfonyl-2-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate;sulfur trioxide is sourced from PubChem (CID 159329305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).