3-iodopropyl 4-methylbenzenesulfonate

C10H13IO3S — CID 15153847

IUPAC3-iodopropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCI)cc1
InChIInChI=1S/C10H13IO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3
InChIKeyAPGJRDULKKLXMF-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.53
Rot. Bonds5

About 3-iodopropyl 4-methylbenzenesulfonate

3-iodopropyl 4-methylbenzenesulfonate (PubChem CID 15153847) has the molecular formula C10H13IO3S and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-iodopropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-iodopropyl 4-methylbenzenesulfonate
PubChem CID15153847
Molecular FormulaC10H13IO3S
Molecular Weight340.18 g/mol
Exact Mass339.96
IUPAC Name3-iodopropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCI)cc1
InChIInChI=1S/C10H13IO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3
InChIKeyAPGJRDULKKLXMF-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodopropyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279

Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-iodopropyl 4-methylbenzenesulfonate (CID 15153847) is 3-iodopropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-iodopropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-iodopropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCI)cc1.
What is the InChIKey of 3-iodopropyl 4-methylbenzenesulfonate?
The InChIKey is APGJRDULKKLXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-iodopropyl 4-methylbenzenesulfonate?
3-iodopropyl 4-methylbenzenesulfonate has a molecular weight of 340.18 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15153847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).