4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid

C33H18N2O15S3 — CID 86227958

IUPAC4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid
SMILESO=C(c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)NC4=O)c1)c1ccc(Oc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C33H18N2O15S3/c36-29(16-4-10-23(25(13-16)52(44,45)46)50-24-11-5-18(51(41,42)43)14-26(24)53(47,48)49)15-2-1-3-17(12-15)35-32(39)21-8-6-19-27-20(31(38)34-30(19)37)7-9-22(28(21)27)33(35)40/h1-14H,(H,34,37,38)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyQJOXRTFGKROBQK-UHFFFAOYSA-N
MW778.71 g/mol
LogP3.29
Rot. Bonds8

About 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid

4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid (PubChem CID 86227958) has the molecular formula C33H18N2O15S3 and a molecular weight of 778.71 g/mol. Its IUPAC name is 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid
PubChem CID86227958
Molecular FormulaC33H18N2O15S3
Molecular Weight778.71 g/mol
Exact Mass777.99
IUPAC Name4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid
SMILESO=C(c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)NC4=O)c1)c1ccc(Oc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C33H18N2O15S3/c36-29(16-4-10-23(25(13-16)52(44,45)46)50-24-11-5-18(51(41,42)43)14-26(24)53(47,48)49)15-2-1-3-17(12-15)35-32(39)21-8-6-19-27-20(31(38)34-30(19)37)7-9-22(28(21)27)33(35)40/h1-14H,(H,34,37,38)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyQJOXRTFGKROBQK-UHFFFAOYSA-N
XLogP3.29
TPSA272.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.71
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid with MolForge

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Related Compounds

6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737
2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid
CID 160916966
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
CID 102031955
2-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
CID 121426785
3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
CID 1240028
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572
2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-sulfophenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 25233513
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
2-methyl-5-[2-[3-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59147895
4-[2-(3-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]sulfonylbenzoic acid
CID 4124462
5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
CID 158942524

Frequently Asked Questions

What is the IUPAC name of 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid (CID 86227958) is 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid is O=C(c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)NC4=O)c1)c1ccc(Oc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid?
The InChIKey is QJOXRTFGKROBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N2O15S3/c36-29(16-4-10-23(25(13-16)52(44,45)46)50-24-11-5-18(51(41,42)43)14-26(24)53(47,48)49)15-2-1-3-17(12-15)35-32(39)21-8-6-19-27-20(31(38)34-30(19)37)7-9-22(28(21)27)33(35)40/h1-14H,(H,34,37,38)(H,41,42,43)(H,44,45,46)(H,47,48,49).
What are the key properties of 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid?
4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid has a molecular weight of 778.71 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid is sourced from PubChem (CID 86227958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).