(hydroxy-iodo-phenylmethyl) methanesulfonate

C8H9IO4S — CID 139864620

IUPAC(hydroxy-iodo-phenylmethyl) methanesulfonate
SMILESCS(=O)(=O)OC(O)(I)c1ccccc1
InChIInChI=1S/C8H9IO4S/c1-14(11,12)13-8(9,10)7-5-3-2-4-6-7/h2-6,10H,1H3
InChIKeyIFLISBGRERLQMX-UHFFFAOYSA-N
MW328.13 g/mol
LogP1.20
Rot. Bonds3

About (hydroxy-iodo-phenylmethyl) methanesulfonate

(hydroxy-iodo-phenylmethyl) methanesulfonate (PubChem CID 139864620) has the molecular formula C8H9IO4S and a molecular weight of 328.13 g/mol. Its IUPAC name is (hydroxy-iodo-phenylmethyl) methanesulfonate.

Molecular Properties

Compound Name(hydroxy-iodo-phenylmethyl) methanesulfonate
PubChem CID139864620
Molecular FormulaC8H9IO4S
Molecular Weight328.13 g/mol
Exact Mass327.93
IUPAC Name(hydroxy-iodo-phenylmethyl) methanesulfonate
SMILESCS(=O)(=O)OC(O)(I)c1ccccc1
InChIInChI=1S/C8H9IO4S/c1-14(11,12)13-8(9,10)7-5-3-2-4-6-7/h2-6,10H,1H3
InChIKeyIFLISBGRERLQMX-UHFFFAOYSA-N
XLogP1.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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_1', 'substructure': 'N/A'}

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Related Compounds

(methylsulfonyloxy-phenoxy-phenylmethyl) trifluoromethanesulfonate
CID 140988052
acetyl 2-methylsulfonyloxy-2-phenylpropanoate
CID 174632352
(1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate
CID 22356320
(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
CID 19776986
bis(methylsulfonyl) 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
CID 175260933
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
[dibromo(methylsulfonyl)methyl]benzene
CID 141167036
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
N-[(2S)-2-hydroxy-2-phenylpropyl]methanesulfonamide
CID 95368033
triiodomethylsulfonylbenzene
CID 22887646
aluminum;methoxy(phenyl)methanediol;trichloride
CID 173442251
1-phenylethane-1,1-disulfonic acid
CID 141098795

Frequently Asked Questions

What is the IUPAC name of (hydroxy-iodo-phenylmethyl) methanesulfonate?
The IUPAC name of (hydroxy-iodo-phenylmethyl) methanesulfonate (CID 139864620) is (hydroxy-iodo-phenylmethyl) methanesulfonate.
What is the SMILES notation for (hydroxy-iodo-phenylmethyl) methanesulfonate?
The canonical SMILES for (hydroxy-iodo-phenylmethyl) methanesulfonate is CS(=O)(=O)OC(O)(I)c1ccccc1.
What is the InChIKey of (hydroxy-iodo-phenylmethyl) methanesulfonate?
The InChIKey is IFLISBGRERLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO4S/c1-14(11,12)13-8(9,10)7-5-3-2-4-6-7/h2-6,10H,1H3.
What are the key properties of (hydroxy-iodo-phenylmethyl) methanesulfonate?
(hydroxy-iodo-phenylmethyl) methanesulfonate has a molecular weight of 328.13 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (hydroxy-iodo-phenylmethyl) methanesulfonate is sourced from PubChem (CID 139864620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).