7-iodo-3-methylnaphthalene-1-sulfonic acid

C11H9IO3S — CID 90369019

IUPAC7-iodo-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(I)ccc2c1
InChIInChI=1S/C11H9IO3S/c1-7-4-8-2-3-9(12)6-10(8)11(5-7)16(13,14)15/h2-6H,1H3,(H,13,14,15)
InChIKeyJQNWPSYRHTYMCH-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.00
Rot. Bonds1

About 7-iodo-3-methylnaphthalene-1-sulfonic acid

7-iodo-3-methylnaphthalene-1-sulfonic acid (PubChem CID 90369019) has the molecular formula C11H9IO3S and a molecular weight of 348.16 g/mol. Its IUPAC name is 7-iodo-3-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-iodo-3-methylnaphthalene-1-sulfonic acid
PubChem CID90369019
Molecular FormulaC11H9IO3S
Molecular Weight348.16 g/mol
Exact Mass347.93
IUPAC Name7-iodo-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(I)ccc2c1
InChIInChI=1S/C11H9IO3S/c1-7-4-8-2-3-9(12)6-10(8)11(5-7)16(13,14)15/h2-6H,1H3,(H,13,14,15)
InChIKeyJQNWPSYRHTYMCH-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-iodo-3-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 7-iodo-3-methylnaphthalene-1-sulfonic acid (CID 90369019) is 7-iodo-3-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 7-iodo-3-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 7-iodo-3-methylnaphthalene-1-sulfonic acid is Cc1cc(S(=O)(=O)O)c2cc(I)ccc2c1.
What is the InChIKey of 7-iodo-3-methylnaphthalene-1-sulfonic acid?
The InChIKey is JQNWPSYRHTYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO3S/c1-7-4-8-2-3-9(12)6-10(8)11(5-7)16(13,14)15/h2-6H,1H3,(H,13,14,15).
What are the key properties of 7-iodo-3-methylnaphthalene-1-sulfonic acid?
7-iodo-3-methylnaphthalene-1-sulfonic acid has a molecular weight of 348.16 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 90369019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).