trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide

C35H25N2Na3O14S3 — CID 159475102

IUPACtrisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide
SMILESCc1ccc(COC(=O)c2c3c4c(c(Nc5[c-]ccc(S(=O)(=O)CCCC(=O)[O-])c5)cc(S(=O)(=O)[O-])c4[nH]c2=O)C(=O)c2ccccc2-3)cc1.O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C35H27N2O11S2.3Na.O3S/c1-19-11-13-20(14-12-19)18-48-35(42)31-28-23-8-2-3-9-24(23)33(40)29-25(17-26(50(45,46)47)32(30(28)29)37-34(31)41)36-21-6-4-7-22(16-21)49(43,44)15-5-10-27(38)39;;;;1-4(2)3/h2-4,7-9,11-14,16-17,36H,5,10,15,18H2,1H3,(H,37,41)(H,38,39)(H,45,46,47);;;;/q-1;3*+1;/p-2
InChIKeyDLGMQPXGTHCBIZ-UHFFFAOYSA-L
MW862.76 g/mol
LogP-6.84
Rot. Bonds11

About trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide

trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide (PubChem CID 159475102) has the molecular formula C35H25N2Na3O14S3 and a molecular weight of 862.76 g/mol. Its IUPAC name is trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide.

Molecular Properties

Compound Nametrisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide
PubChem CID159475102
Molecular FormulaC35H25N2Na3O14S3
Molecular Weight862.76 g/mol
Exact Mass862.02
IUPAC Nametrisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide
SMILESCc1ccc(COC(=O)c2c3c4c(c(Nc5[c-]ccc(S(=O)(=O)CCCC(=O)[O-])c5)cc(S(=O)(=O)[O-])c4[nH]c2=O)C(=O)c2ccccc2-3)cc1.O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C35H27N2O11S2.3Na.O3S/c1-19-11-13-20(14-12-19)18-48-35(42)31-28-23-8-2-3-9-24(23)33(40)29-25(17-26(50(45,46)47)32(30(28)29)37-34(31)41)36-21-6-4-7-22(16-21)49(43,44)15-5-10-27(38)39;;;;1-4(2)3/h2-4,7-9,11-14,16-17,36H,5,10,15,18H2,1H3,(H,37,41)(H,38,39)(H,45,46,47);;;;/q-1;3*+1;/p-2
InChIKeyDLGMQPXGTHCBIZ-UHFFFAOYSA-L
XLogP-6.84
TPSA270.94 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.76
LogP ≤ 5-6.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide?
The IUPAC name of trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide (CID 159475102) is trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide.
What is the SMILES notation for trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide?
The canonical SMILES for trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide is Cc1ccc(COC(=O)c2c3c4c(c(Nc5[c-]ccc(S(=O)(=O)CCCC(=O)[O-])c5)cc(S(=O)(=O)[O-])c4[nH]c2=O)C(=O)c2ccccc2-3)cc1.O=S(=O)=O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide?
The InChIKey is DLGMQPXGTHCBIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H27N2O11S2.3Na.O3S/c1-19-11-13-20(14-12-19)18-48-35(42)31-28-23-8-2-3-9-24(23)33(40)29-25(17-26(50(45,46)47)32(30(28)29)37-34(31)41)36-21-6-4-7-22(16-21)49(43,44)15-5-10-27(38)39;;;;1-4(2)3/h2-4,7-9,11-14,16-17,36H,5,10,15,18H2,1H3,(H,37,41)(H,38,39)(H,45,46,47);;;;/q-1;3*+1;/p-2.
What are the key properties of trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide?
trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide has a molecular weight of 862.76 g/mol, XLogP of -6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[3-[[16-[(4-methylphenyl)methoxycarbonyl]-8,15-dioxo-12-sulfonato-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzene-4-id-1-yl]sulfonylbutanoate;sulfur trioxide is sourced from PubChem (CID 159475102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).