naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate

C14H11ClN2O3S — CID 35292224

IUPACnaphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate
SMILESCn1cnc(S(=O)(=O)Oc2ccc3ccccc3c2)c1Cl
InChIInChI=1S/C14H11ClN2O3S/c1-17-9-16-14(13(17)15)21(18,19)20-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3
InChIKeyUMVJXMSEFJDRTP-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.99
Rot. Bonds3

About naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate

naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate (PubChem CID 35292224) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate
PubChem CID35292224
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Namenaphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate
SMILESCn1cnc(S(=O)(=O)Oc2ccc3ccccc3c2)c1Cl
InChIInChI=1S/C14H11ClN2O3S/c1-17-9-16-14(13(17)15)21(18,19)20-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3
InChIKeyUMVJXMSEFJDRTP-UHFFFAOYSA-N
XLogP2.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate?
The IUPAC name of naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate (CID 35292224) is naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate.
What is the SMILES notation for naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate?
The canonical SMILES for naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate is Cn1cnc(S(=O)(=O)Oc2ccc3ccccc3c2)c1Cl.
What is the InChIKey of naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate?
The InChIKey is UMVJXMSEFJDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-17-9-16-14(13(17)15)21(18,19)20-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3.
What are the key properties of naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate?
naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate has a molecular weight of 322.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 5-chloro-1-methylimidazole-4-sulfonate is sourced from PubChem (CID 35292224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).