2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid

C24H18O7S — CID 88780803

IUPAC2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid
SMILESO=C(O)C(c1cccc2ccccc12)C(C(=O)O)(c1cccc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C24H18O7S/c25-22(26)21(19-13-5-9-15-7-1-3-11-17(15)19)24(23(27)28,32(29,30)31)20-14-6-10-16-8-2-4-12-18(16)20/h1-14,21H,(H,25,26)(H,27,28)(H,29,30,31)
InChIKeyKTEQTEABDRLQEV-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.03
Rot. Bonds6

About 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid

2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid (PubChem CID 88780803) has the molecular formula C24H18O7S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid
PubChem CID88780803
Molecular FormulaC24H18O7S
Molecular Weight450.47 g/mol
Exact Mass450.08
IUPAC Name2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid
SMILESO=C(O)C(c1cccc2ccccc12)C(C(=O)O)(c1cccc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C24H18O7S/c25-22(26)21(19-13-5-9-15-7-1-3-11-17(15)19)24(23(27)28,32(29,30)31)20-14-6-10-16-8-2-4-12-18(16)20/h1-14,21H,(H,25,26)(H,27,28)(H,29,30,31)
InChIKeyKTEQTEABDRLQEV-UHFFFAOYSA-N
XLogP4.03
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-ylpropane-2-sulfonic acid
CID 88732761
3-cyclodecyl-3-hydroxy-2,4-dinaphthalen-1-ylpentanedioic acid
CID 68534107
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid
CID 175909990
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-fluoro-3-naphthalen-1-ylbutanoic acid
CID 81357950
(2R)-2-(2-bromophenyl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278721
2-fluoro-1,1,2-trinaphthalen-1-ylethanol
CID 102110892
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(2R)-2-amino-3-[naphthalen-1-yl(diphenyl)methyl]sulfanylpropanoic acid
CID 24860488
2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
CID 121278690

Frequently Asked Questions

What is the IUPAC name of 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid?
The IUPAC name of 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid (CID 88780803) is 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid.
What is the SMILES notation for 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid?
The canonical SMILES for 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid is O=C(O)C(c1cccc2ccccc12)C(C(=O)O)(c1cccc2ccccc12)S(=O)(=O)O.
What is the InChIKey of 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid?
The InChIKey is KTEQTEABDRLQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O7S/c25-22(26)21(19-13-5-9-15-7-1-3-11-17(15)19)24(23(27)28,32(29,30)31)20-14-6-10-16-8-2-4-12-18(16)20/h1-14,21H,(H,25,26)(H,27,28)(H,29,30,31).
What are the key properties of 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid?
2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid has a molecular weight of 450.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinaphthalen-1-yl-2-sulfobutanedioic acid is sourced from PubChem (CID 88780803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).