1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid

C20H14O6S2 — CID 25232457

IUPAC1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccccc2c1-c1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C20H14O6S2/c21-27(22,23)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeyZSWODTYSMOCDKE-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.15
Rot. Bonds3

About 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid

1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid (PubChem CID 25232457) has the molecular formula C20H14O6S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid
PubChem CID25232457
Molecular FormulaC20H14O6S2
Molecular Weight414.46 g/mol
Exact Mass414.02
IUPAC Name1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccccc2c1-c1c(S(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C20H14O6S2/c21-27(22,23)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26)
InChIKeyZSWODTYSMOCDKE-UHFFFAOYSA-N
XLogP4.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid?
The IUPAC name of 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid (CID 25232457) is 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid?
The canonical SMILES for 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2ccccc2c1-c1c(S(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid?
The InChIKey is ZSWODTYSMOCDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6S2/c21-27(22,23)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)28(24,25)26/h1-12H,(H,21,22,23)(H,24,25,26).
What are the key properties of 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid?
1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid has a molecular weight of 414.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfonaphthalen-1-yl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 25232457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).