[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol

C11H15ClO4S — CID 63191379

IUPAC[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol
SMILESCS(=O)(=O)CCCOc1ccc(Cl)cc1CO
InChIInChI=1S/C11H15ClO4S/c1-17(14,15)6-2-5-16-11-4-3-10(12)7-9(11)8-13/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyAYFXFHIGGCXHJW-UHFFFAOYSA-N
MW278.76 g/mol
LogP1.65
Rot. Bonds6

About [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol

[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol (PubChem CID 63191379) has the molecular formula C11H15ClO4S and a molecular weight of 278.76 g/mol. Its IUPAC name is [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol
PubChem CID63191379
Molecular FormulaC11H15ClO4S
Molecular Weight278.76 g/mol
Exact Mass278.04
IUPAC Name[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol
SMILESCS(=O)(=O)CCCOc1ccc(Cl)cc1CO
InChIInChI=1S/C11H15ClO4S/c1-17(14,15)6-2-5-16-11-4-3-10(12)7-9(11)8-13/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyAYFXFHIGGCXHJW-UHFFFAOYSA-N
XLogP1.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol?
The IUPAC name of [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol (CID 63191379) is [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol.
What is the SMILES notation for [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol?
The canonical SMILES for [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol is CS(=O)(=O)CCCOc1ccc(Cl)cc1CO.
What is the InChIKey of [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol?
The InChIKey is AYFXFHIGGCXHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4S/c1-17(14,15)6-2-5-16-11-4-3-10(12)7-9(11)8-13/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol?
[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol has a molecular weight of 278.76 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(3-methylsulfonylpropoxy)phenyl]methanol is sourced from PubChem (CID 63191379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).