3-(2-iodopropan-2-yl)benzenesulfonic acid

C9H11IO3S — CID 135172115

IUPAC3-(2-iodopropan-2-yl)benzenesulfonic acid
SMILESCC(C)(I)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H11IO3S/c1-9(2,10)7-4-3-5-8(6-7)14(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyBBSQZRQGONPPJF-UHFFFAOYSA-N
MW326.16 g/mol
LogP2.60
Rot. Bonds2

About 3-(2-iodopropan-2-yl)benzenesulfonic acid

3-(2-iodopropan-2-yl)benzenesulfonic acid (PubChem CID 135172115) has the molecular formula C9H11IO3S and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-(2-iodopropan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-iodopropan-2-yl)benzenesulfonic acid
PubChem CID135172115
Molecular FormulaC9H11IO3S
Molecular Weight326.16 g/mol
Exact Mass325.95
IUPAC Name3-(2-iodopropan-2-yl)benzenesulfonic acid
SMILESCC(C)(I)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C9H11IO3S/c1-9(2,10)7-4-3-5-8(6-7)14(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyBBSQZRQGONPPJF-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-iodopropan-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(2-iodopropan-2-yl)benzenesulfonic acid (CID 135172115) is 3-(2-iodopropan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(2-iodopropan-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(2-iodopropan-2-yl)benzenesulfonic acid is CC(C)(I)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(2-iodopropan-2-yl)benzenesulfonic acid?
The InChIKey is BBSQZRQGONPPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO3S/c1-9(2,10)7-4-3-5-8(6-7)14(11,12)13/h3-6H,1-2H3,(H,11,12,13).
What are the key properties of 3-(2-iodopropan-2-yl)benzenesulfonic acid?
3-(2-iodopropan-2-yl)benzenesulfonic acid has a molecular weight of 326.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodopropan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 135172115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).