1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol

C12H16ClFO3S — CID 102623116

IUPAC1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCC(C)(C(O)Cc1cc(F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClFO3S/c1-12(2,18(3,16)17)11(15)7-8-6-9(14)4-5-10(8)13/h4-6,11,15H,7H2,1-3H3
InChIKeyIAKIKNNVRXSSQA-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.21
Rot. Bonds4

About 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol

1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol (PubChem CID 102623116) has the molecular formula C12H16ClFO3S and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol
PubChem CID102623116
Molecular FormulaC12H16ClFO3S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCC(C)(C(O)Cc1cc(F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H16ClFO3S/c1-12(2,18(3,16)17)11(15)7-8-6-9(14)4-5-10(8)13/h4-6,11,15H,7H2,1-3H3
InChIKeyIAKIKNNVRXSSQA-UHFFFAOYSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol (CID 102623116) is 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol is CC(C)(C(O)Cc1cc(F)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
The InChIKey is IAKIKNNVRXSSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3S/c1-12(2,18(3,16)17)11(15)7-8-6-9(14)4-5-10(8)13/h4-6,11,15H,7H2,1-3H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol has a molecular weight of 294.77 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-methyl-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 102623116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).