3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol

C11H15ClO4S — CID 171862580

IUPAC3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
SMILESCS(=O)(=O)Cc1ccccc1C(O)C(O)CCl
InChIInChI=1S/C11H15ClO4S/c1-17(15,16)7-8-4-2-3-5-9(8)11(14)10(13)6-12/h2-5,10-11,13-14H,6-7H2,1H3
InChIKeyFQMLTVWEXDWRPW-UHFFFAOYSA-N
MW278.76 g/mol
LogP0.86
Rot. Bonds5

About 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol

3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol (PubChem CID 171862580) has the molecular formula C11H15ClO4S and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
PubChem CID171862580
Molecular FormulaC11H15ClO4S
Molecular Weight278.76 g/mol
Exact Mass278.04
IUPAC Name3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
SMILESCS(=O)(=O)Cc1ccccc1C(O)C(O)CCl
InChIInChI=1S/C11H15ClO4S/c1-17(15,16)7-8-4-2-3-5-9(8)11(14)10(13)6-12/h2-5,10-11,13-14H,6-7H2,1H3
InChIKeyFQMLTVWEXDWRPW-UHFFFAOYSA-N
XLogP0.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol
CID 170818387
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
CID 171862593
2-(methylsulfonylmethyl)benzoyl chloride
CID 154112793
2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
CID 171861908
2-(3-chloro-1,2-dihydroxypropyl)benzonitrile
CID 171861777
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol (CID 171862580) is 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol is CS(=O)(=O)Cc1ccccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol?
The InChIKey is FQMLTVWEXDWRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4S/c1-17(15,16)7-8-4-2-3-5-9(8)11(14)10(13)6-12/h2-5,10-11,13-14H,6-7H2,1H3.
What are the key properties of 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol?
3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol has a molecular weight of 278.76 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171862580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).