2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid

C12H13NO9S3 — CID 59977866

IUPAC2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid
SMILESO=S(Nc1ccc2ccccc2c1S(=O)(=O)O)OCCOS(=O)(=O)O
InChIInChI=1S/C12H13NO9S3/c14-23(21-7-8-22-25(18,19)20)13-11-6-5-9-3-1-2-4-10(9)12(11)24(15,16)17/h1-6,13H,7-8H2,(H,15,16,17)(H,18,19,20)
InChIKeyUFOUBKRAGVQVMC-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.91
Rot. Bonds8

About 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid

2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid (PubChem CID 59977866) has the molecular formula C12H13NO9S3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid
PubChem CID59977866
Molecular FormulaC12H13NO9S3
Molecular Weight411.44 g/mol
Exact Mass410.98
IUPAC Name2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid
SMILESO=S(Nc1ccc2ccccc2c1S(=O)(=O)O)OCCOS(=O)(=O)O
InChIInChI=1S/C12H13NO9S3/c14-23(21-7-8-22-25(18,19)20)13-11-6-5-9-3-1-2-4-10(9)12(11)24(15,16)17/h1-6,13H,7-8H2,(H,15,16,17)(H,18,19,20)
InChIKeyUFOUBKRAGVQVMC-UHFFFAOYSA-N
XLogP0.91
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid (CID 59977866) is 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid is O=S(Nc1ccc2ccccc2c1S(=O)(=O)O)OCCOS(=O)(=O)O.
What is the InChIKey of 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid?
The InChIKey is UFOUBKRAGVQVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO9S3/c14-23(21-7-8-22-25(18,19)20)13-11-6-5-9-3-1-2-4-10(9)12(11)24(15,16)17/h1-6,13H,7-8H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid?
2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid has a molecular weight of 411.44 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfooxyethoxysulfinylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 59977866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).