7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene

C12H13NO9S3 — CID 88702249

IUPAC7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene
SMILESNc1ccc2cc(S(=O)(=O)S(=O)(=O)O)cc(CCOS(=O)(=O)O)c2c1
InChIInChI=1S/C12H13NO9S3/c13-10-2-1-8-5-11(23(14,15)25(19,20)21)6-9(12(8)7-10)3-4-22-24(16,17)18/h1-2,5-7H,3-4,13H2,(H,16,17,18)(H,19,20,21)
InChIKeyQFNXMGQMTBRYCB-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.36
Rot. Bonds6

About 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene

7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene (PubChem CID 88702249) has the molecular formula C12H13NO9S3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene.

Molecular Properties

Compound Name7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene
PubChem CID88702249
Molecular FormulaC12H13NO9S3
Molecular Weight411.44 g/mol
Exact Mass410.98
IUPAC Name7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene
SMILESNc1ccc2cc(S(=O)(=O)S(=O)(=O)O)cc(CCOS(=O)(=O)O)c2c1
InChIInChI=1S/C12H13NO9S3/c13-10-2-1-8-5-11(23(14,15)25(19,20)21)6-9(12(8)7-10)3-4-22-24(16,17)18/h1-2,5-7H,3-4,13H2,(H,16,17,18)(H,19,20,21)
InChIKeyQFNXMGQMTBRYCB-UHFFFAOYSA-N
XLogP0.36
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene?
The IUPAC name of 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene (CID 88702249) is 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene.
What is the SMILES notation for 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene?
The canonical SMILES for 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene is Nc1ccc2cc(S(=O)(=O)S(=O)(=O)O)cc(CCOS(=O)(=O)O)c2c1.
What is the InChIKey of 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene?
The InChIKey is QFNXMGQMTBRYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO9S3/c13-10-2-1-8-5-11(23(14,15)25(19,20)21)6-9(12(8)7-10)3-4-22-24(16,17)18/h1-2,5-7H,3-4,13H2,(H,16,17,18)(H,19,20,21).
What are the key properties of 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene?
7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene has a molecular weight of 411.44 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2-sulfooxyethyl)-3-sulfosulfonylnaphthalene is sourced from PubChem (CID 88702249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).