3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid

C11H22INO5S2 — CID 90320475

IUPAC3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid
SMILESCC(I)(C(C)(C)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H22INO5S2/c1-10(2,11(3,12)20(16,17)18)19(14,15)13-8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,16,17,18)
InChIKeyHBKXAVHVDFDPSL-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.01
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid

3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid (PubChem CID 90320475) has the molecular formula C11H22INO5S2 and a molecular weight of 439.34 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid
PubChem CID90320475
Molecular FormulaC11H22INO5S2
Molecular Weight439.34 g/mol
Exact Mass439.00
IUPAC Name3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid
SMILESCC(I)(C(C)(C)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H22INO5S2/c1-10(2,11(3,12)20(16,17)18)19(14,15)13-8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,16,17,18)
InChIKeyHBKXAVHVDFDPSL-UHFFFAOYSA-N
XLogP2.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid (CID 90320475) is 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid is CC(I)(C(C)(C)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid?
The InChIKey is HBKXAVHVDFDPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22INO5S2/c1-10(2,11(3,12)20(16,17)18)19(14,15)13-8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid?
3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid has a molecular weight of 439.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid is sourced from PubChem (CID 90320475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).