2-iodo-2-methylsulfonyl-1-phenylethanol

C9H11IO3S — CID 102550063

IUPAC2-iodo-2-methylsulfonyl-1-phenylethanol
SMILESCS(=O)(=O)C(I)C(O)c1ccccc1
InChIInChI=1S/C9H11IO3S/c1-14(12,13)9(10)8(11)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3
InChIKeyITZYFQVWMVYZAF-UHFFFAOYSA-N
MW326.16 g/mol
LogP1.53
Rot. Bonds3

About 2-iodo-2-methylsulfonyl-1-phenylethanol

2-iodo-2-methylsulfonyl-1-phenylethanol (PubChem CID 102550063) has the molecular formula C9H11IO3S and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-iodo-2-methylsulfonyl-1-phenylethanol.

Molecular Properties

Compound Name2-iodo-2-methylsulfonyl-1-phenylethanol
PubChem CID102550063
Molecular FormulaC9H11IO3S
Molecular Weight326.16 g/mol
Exact Mass325.95
IUPAC Name2-iodo-2-methylsulfonyl-1-phenylethanol
SMILESCS(=O)(=O)C(I)C(O)c1ccccc1
InChIInChI=1S/C9H11IO3S/c1-14(12,13)9(10)8(11)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3
InChIKeyITZYFQVWMVYZAF-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-2-iodo-2-methylsulfonylethanol
CID 102550068
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
1,2-diphenylethane-1,2-diol
CID 159073808
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
1-phenylethanesulfonic acid
CID 10997746
(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid
CID 134992878
benzene;2-phenylethane-1,1,2-triol
CID 174439943
1-(3-methylsulfonylcyclohexyl)-2-phenylethane-1,2-diol
CID 103459516
(2R,3R)-3-hydroxy-2-iodo-1,3-diphenylpropan-1-one
CID 11360131
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-methylsulfonyl-1-phenylethanol?
The IUPAC name of 2-iodo-2-methylsulfonyl-1-phenylethanol (CID 102550063) is 2-iodo-2-methylsulfonyl-1-phenylethanol.
What is the SMILES notation for 2-iodo-2-methylsulfonyl-1-phenylethanol?
The canonical SMILES for 2-iodo-2-methylsulfonyl-1-phenylethanol is CS(=O)(=O)C(I)C(O)c1ccccc1.
What is the InChIKey of 2-iodo-2-methylsulfonyl-1-phenylethanol?
The InChIKey is ITZYFQVWMVYZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO3S/c1-14(12,13)9(10)8(11)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3.
What are the key properties of 2-iodo-2-methylsulfonyl-1-phenylethanol?
2-iodo-2-methylsulfonyl-1-phenylethanol has a molecular weight of 326.16 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-methylsulfonyl-1-phenylethanol is sourced from PubChem (CID 102550063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).