(4-iodophenyl)methyl methanesulfonate

C8H9IO3S — CID 11109725

IUPAC(4-iodophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(I)cc1
InChIInChI=1S/C8H9IO3S/c1-13(10,11)12-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyRPBBZAALQNSTBB-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.77
Rot. Bonds3

About (4-iodophenyl)methyl methanesulfonate

(4-iodophenyl)methyl methanesulfonate (PubChem CID 11109725) has the molecular formula C8H9IO3S and a molecular weight of 312.13 g/mol. Its IUPAC name is (4-iodophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-iodophenyl)methyl methanesulfonate
PubChem CID11109725
Molecular FormulaC8H9IO3S
Molecular Weight312.13 g/mol
Exact Mass311.93
IUPAC Name(4-iodophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(I)cc1
InChIInChI=1S/C8H9IO3S/c1-13(10,11)12-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKeyRPBBZAALQNSTBB-UHFFFAOYSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl methanesulfonate
CID 22896234
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
benzyl methanesulfonate;formaldehyde
CID 175233269
(4-ethoxyphenyl)methyl methanesulfonate
CID 91756757
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
[4-[6-(4-ethylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl methanesulfonate
CID 53328323
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
(4-cyclopentylsulfanylphenyl)methyl methanesulfonate
CID 118482115
(3-bromo-4-chlorophenyl)methyl methanesulfonate
CID 86671601
1-iodo-4-(methylperoxymethyl)benzene
CID 89130854
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
(3,4,5-trifluorophenyl)methyl methanesulfonate
CID 102620887

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl methanesulfonate?
The IUPAC name of (4-iodophenyl)methyl methanesulfonate (CID 11109725) is (4-iodophenyl)methyl methanesulfonate.
What is the SMILES notation for (4-iodophenyl)methyl methanesulfonate?
The canonical SMILES for (4-iodophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl)methyl methanesulfonate?
The InChIKey is RPBBZAALQNSTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3S/c1-13(10,11)12-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3.
What are the key properties of (4-iodophenyl)methyl methanesulfonate?
(4-iodophenyl)methyl methanesulfonate has a molecular weight of 312.13 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl methanesulfonate is sourced from PubChem (CID 11109725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).