3-(3-iodopropoxymethoxy)benzenesulfonic acid

C10H13IO5S — CID 20582454

IUPAC3-(3-iodopropoxymethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(OCOCCCI)c1
InChIInChI=1S/C10H13IO5S/c11-5-2-6-15-8-16-9-3-1-4-10(7-9)17(12,13)14/h1,3-4,7H,2,5-6,8H2,(H,12,13,14)
InChIKeySBZHVLSIIRTVQJ-UHFFFAOYSA-N
MW372.18 g/mol
LogP2.11
Rot. Bonds7

About 3-(3-iodopropoxymethoxy)benzenesulfonic acid

3-(3-iodopropoxymethoxy)benzenesulfonic acid (PubChem CID 20582454) has the molecular formula C10H13IO5S and a molecular weight of 372.18 g/mol. Its IUPAC name is 3-(3-iodopropoxymethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-iodopropoxymethoxy)benzenesulfonic acid
PubChem CID20582454
Molecular FormulaC10H13IO5S
Molecular Weight372.18 g/mol
Exact Mass371.95
IUPAC Name3-(3-iodopropoxymethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(OCOCCCI)c1
InChIInChI=1S/C10H13IO5S/c11-5-2-6-15-8-16-9-3-1-4-10(7-9)17(12,13)14/h1,3-4,7H,2,5-6,8H2,(H,12,13,14)
InChIKeySBZHVLSIIRTVQJ-UHFFFAOYSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-but-2-enoxybenzenesulfonic acid
CID 175251443
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
1-(butoxymethoxy)-3-methoxybenzene
CID 142960722
3-benzoyloxybenzenesulfonic acid
CID 14014369
3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one
CID 174654419
3-octadecoxybenzenesulfonamide
CID 142668832
[3-(aminomethoxy)phenoxy]methanamine;sulfuric acid
CID 70462487
3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonic acid
CID 3014843
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodopropoxymethoxy)benzenesulfonic acid?
The IUPAC name of 3-(3-iodopropoxymethoxy)benzenesulfonic acid (CID 20582454) is 3-(3-iodopropoxymethoxy)benzenesulfonic acid.
What is the SMILES notation for 3-(3-iodopropoxymethoxy)benzenesulfonic acid?
The canonical SMILES for 3-(3-iodopropoxymethoxy)benzenesulfonic acid is O=S(=O)(O)c1cccc(OCOCCCI)c1.
What is the InChIKey of 3-(3-iodopropoxymethoxy)benzenesulfonic acid?
The InChIKey is SBZHVLSIIRTVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO5S/c11-5-2-6-15-8-16-9-3-1-4-10(7-9)17(12,13)14/h1,3-4,7H,2,5-6,8H2,(H,12,13,14).
What are the key properties of 3-(3-iodopropoxymethoxy)benzenesulfonic acid?
3-(3-iodopropoxymethoxy)benzenesulfonic acid has a molecular weight of 372.18 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodopropoxymethoxy)benzenesulfonic acid is sourced from PubChem (CID 20582454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).