3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol

C11H15ClO4S — CID 111969329

IUPAC3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol
SMILESCOc1ccc(CS(=O)(=O)CCCO)c(Cl)c1
InChIInChI=1S/C11H15ClO4S/c1-16-10-4-3-9(11(12)7-10)8-17(14,15)6-2-5-13/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyHQIYOZYJZCIWAT-UHFFFAOYSA-N
MW278.76 g/mol
LogP1.65
Rot. Bonds6

About 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol

3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol (PubChem CID 111969329) has the molecular formula C11H15ClO4S and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol
PubChem CID111969329
Molecular FormulaC11H15ClO4S
Molecular Weight278.76 g/mol
Exact Mass278.04
IUPAC Name3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol
SMILESCOc1ccc(CS(=O)(=O)CCCO)c(Cl)c1
InChIInChI=1S/C11H15ClO4S/c1-16-10-4-3-9(11(12)7-10)8-17(14,15)6-2-5-13/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyHQIYOZYJZCIWAT-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

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Related Compounds

2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
3-[(2,5-dichlorophenyl)methylsulfonyl]propan-1-ol
CID 111472477
4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217795
3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline
CID 55260925
2-[(2-chloro-4-methoxyphenyl)methylamino]ethanol
CID 96658307
3-[(3,4-dichlorophenyl)methylsulfonyl]propan-1-ol
CID 82181903
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
3-(4-methoxyphenyl)sulfonylpropan-1-ol
CID 18411970
2-(2-chloro-4-methoxyphenyl)-N-methylacetamide
CID 18456580
N-[2-(2-chloro-4-methoxyphenyl)ethyl]propane-1-sulfonamide
CID 110789776

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol?
The IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol (CID 111969329) is 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol.
What is the SMILES notation for 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol?
The canonical SMILES for 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol is COc1ccc(CS(=O)(=O)CCCO)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol?
The InChIKey is HQIYOZYJZCIWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4S/c1-16-10-4-3-9(11(12)7-10)8-17(14,15)6-2-5-13/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol?
3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol 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 3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol is sourced from PubChem (CID 111969329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).