cycloheptyliodanuidyl benzenesulfonate

C13H18IO3S- — CID 149232384

IUPACcycloheptyliodanuidyl benzenesulfonate
SMILESO=S(=O)(O[I-]C1CCCCCC1)c1ccccc1
InChIInChI=1S/C13H18IO3S/c15-18(16,13-10-6-3-7-11-13)17-14-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2/q-1
InChIKeySAEAJIALJSSISQ-UHFFFAOYSA-N
MW381.26 g/mol
LogP0.12
Rot. Bonds4

About cycloheptyliodanuidyl benzenesulfonate

cycloheptyliodanuidyl benzenesulfonate (PubChem CID 149232384) has the molecular formula C13H18IO3S- and a molecular weight of 381.26 g/mol. Its IUPAC name is cycloheptyliodanuidyl benzenesulfonate.

Molecular Properties

Compound Namecycloheptyliodanuidyl benzenesulfonate
PubChem CID149232384
Molecular FormulaC13H18IO3S-
Molecular Weight381.26 g/mol
Exact Mass381.00
IUPAC Namecycloheptyliodanuidyl benzenesulfonate
SMILESO=S(=O)(O[I-]C1CCCCCC1)c1ccccc1
InChIInChI=1S/C13H18IO3S/c15-18(16,13-10-6-3-7-11-13)17-14-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2/q-1
InChIKeySAEAJIALJSSISQ-UHFFFAOYSA-N
XLogP0.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cycloheptyliodanuidyl benzenesulfonate?
The IUPAC name of cycloheptyliodanuidyl benzenesulfonate (CID 149232384) is cycloheptyliodanuidyl benzenesulfonate.
What is the SMILES notation for cycloheptyliodanuidyl benzenesulfonate?
The canonical SMILES for cycloheptyliodanuidyl benzenesulfonate is O=S(=O)(O[I-]C1CCCCCC1)c1ccccc1.
What is the InChIKey of cycloheptyliodanuidyl benzenesulfonate?
The InChIKey is SAEAJIALJSSISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IO3S/c15-18(16,13-10-6-3-7-11-13)17-14-12-8-4-1-2-5-9-12/h3,6-7,10-12H,1-2,4-5,8-9H2/q-1.
What are the key properties of cycloheptyliodanuidyl benzenesulfonate?
cycloheptyliodanuidyl benzenesulfonate has a molecular weight of 381.26 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyliodanuidyl benzenesulfonate is sourced from PubChem (CID 149232384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).