5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid

C46H28N4O32S4 — CID 54405155

IUPAC5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)c(C(=O)O)c(C(=O)O)c3)c3cc(S(=O)(=O)Nc4cc(C(=O)O)c(C(=O)O)c(C(=O)O)c4)cc(S(=O)(=O)Nc4cc(C(=O)O)c(C(=O)O)c(C(=O)O)c4)c3c2)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C46H28N4O32S4/c51-35(52)21-1-13(2-22(36(53)54)31(21)43(67)68)47-83(75,76)17-9-19-20(29(11-17)85(79,80)49-15-5-25(39(59)60)33(45(71)72)26(6-15)40(61)62)10-18(84(77,78)48-14-3-23(37(55)56)32(44(69)70)24(4-14)38(57)58)12-30(19)86(81,82)50-16-7-27(41(63)64)34(46(73)74)28(8-16)42(65)66/h1-12,47-50H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)
InChIKeyVQEFCDNFNSYROO-UHFFFAOYSA-N
MW1276.99 g/mol
LogP2.42
Rot. Bonds24

About 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid

5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid (PubChem CID 54405155) has the molecular formula C46H28N4O32S4 and a molecular weight of 1276.99 g/mol. Its IUPAC name is 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid
PubChem CID54405155
Molecular FormulaC46H28N4O32S4
Molecular Weight1276.99 g/mol
Exact Mass1275.96
IUPAC Name5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)c(C(=O)O)c(C(=O)O)c3)c3cc(S(=O)(=O)Nc4cc(C(=O)O)c(C(=O)O)c(C(=O)O)c4)cc(S(=O)(=O)Nc4cc(C(=O)O)c(C(=O)O)c(C(=O)O)c4)c3c2)cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C46H28N4O32S4/c51-35(52)21-1-13(2-22(36(53)54)31(21)43(67)68)47-83(75,76)17-9-19-20(29(11-17)85(79,80)49-15-5-25(39(59)60)33(45(71)72)26(6-15)40(61)62)10-18(84(77,78)48-14-3-23(37(55)56)32(44(69)70)24(4-14)38(57)58)12-30(19)86(81,82)50-16-7-27(41(63)64)34(46(73)74)28(8-16)42(65)66/h1-12,47-50H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)
InChIKeyVQEFCDNFNSYROO-UHFFFAOYSA-N
XLogP2.42
TPSA632.28 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.99
LogP ≤ 52.42
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid?
The IUPAC name of 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid (CID 54405155) is 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)c(C(=O)O)c(C(=O)O)c3)c3cc(S(=O)(=O)Nc4cc(C(=O)O)c(C(=O)O)c(C(=O)O)c4)cc(S(=O)(=O)Nc4cc(C(=O)O)c(C(=O)O)c(C(=O)O)c4)c3c2)cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid?
The InChIKey is VQEFCDNFNSYROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O32S4/c51-35(52)21-1-13(2-22(36(53)54)31(21)43(67)68)47-83(75,76)17-9-19-20(29(11-17)85(79,80)49-15-5-25(39(59)60)33(45(71)72)26(6-15)40(61)62)10-18(84(77,78)48-14-3-23(37(55)56)32(44(69)70)24(4-14)38(57)58)12-30(19)86(81,82)50-16-7-27(41(63)64)34(46(73)74)28(8-16)42(65)66/h1-12,47-50H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74).
What are the key properties of 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid?
5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid has a molecular weight of 1276.99 g/mol, XLogP of 2.42, 24 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54405155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).