1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

C45H27F8NO11S2 — CID 58983608

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)C(c2ccc(Oc3ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc3)cc2)C4=O)cc1
InChIInChI=1S/C45H27F8NO11S2/c1-22-3-14-29(21-34(22)42(46,47)43(48,49)44(50,51)45(52,53)67(61,62)63)66(59,60)28-15-12-27(13-16-28)65-26-8-4-23(5-9-26)35-38(55)30-17-19-32-37-33(20-18-31(36(30)37)39(35)56)41(58)54(40(32)57)24-6-10-25(64-2)11-7-24/h3-21,35H,1-2H3,(H,61,62,63)
InChIKeySTRIMXCRQODGBU-UHFFFAOYSA-N
MW973.82 g/mol
LogP9.59
Rot. Bonds12

About 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (PubChem CID 58983608) has the molecular formula C45H27F8NO11S2 and a molecular weight of 973.82 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
PubChem CID58983608
Molecular FormulaC45H27F8NO11S2
Molecular Weight973.82 g/mol
Exact Mass973.09
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)C(c2ccc(Oc3ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc3)cc2)C4=O)cc1
InChIInChI=1S/C45H27F8NO11S2/c1-22-3-14-29(21-34(22)42(46,47)43(48,49)44(50,51)45(52,53)67(61,62)63)66(59,60)28-15-12-27(13-16-28)65-26-8-4-23(5-9-26)35-38(55)30-17-19-32-37-33(20-18-31(36(30)37)39(35)56)41(58)54(40(32)57)24-6-10-25(64-2)11-7-24/h3-21,35H,1-2H3,(H,61,62,63)
InChIKeySTRIMXCRQODGBU-UHFFFAOYSA-N
XLogP9.59
TPSA178.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.82
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (CID 58983608) is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is COc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)C(c2ccc(Oc3ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc3)cc2)C4=O)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The InChIKey is STRIMXCRQODGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F8NO11S2/c1-22-3-14-29(21-34(22)42(46,47)43(48,49)44(50,51)45(52,53)67(61,62)63)66(59,60)28-15-12-27(13-16-28)65-26-8-4-23(5-9-26)35-38(55)30-17-19-32-37-33(20-18-31(36(30)37)39(35)56)41(58)54(40(32)57)24-6-10-25(64-2)11-7-24/h3-21,35H,1-2H3,(H,61,62,63).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid has a molecular weight of 973.82 g/mol, XLogP of 9.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-[6-(4-methoxyphenyl)-5,7,12,14-tetraoxo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-13-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is sourced from PubChem (CID 58983608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).