3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene

C10H12ClFO2S — CID 118185539

IUPAC3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(S(C)(=O)=O)c(F)c1Cl
InChIInChI=1S/C10H12ClFO2S/c1-6(2)7-4-5-8(15(3,13)14)10(12)9(7)11/h4-6H,1-3H3
InChIKeyLKQWVZNWUWGLHB-UHFFFAOYSA-N
MW250.72 g/mol
LogP3.01
Rot. Bonds2

About 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene

3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene (PubChem CID 118185539) has the molecular formula C10H12ClFO2S and a molecular weight of 250.72 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene
PubChem CID118185539
Molecular FormulaC10H12ClFO2S
Molecular Weight250.72 g/mol
Exact Mass250.02
IUPAC Name3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(S(C)(=O)=O)c(F)c1Cl
InChIInChI=1S/C10H12ClFO2S/c1-6(2)7-4-5-8(15(3,13)14)10(12)9(7)11/h4-6H,1-3H3
InChIKeyLKQWVZNWUWGLHB-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene?
The IUPAC name of 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene (CID 118185539) is 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene.
What is the SMILES notation for 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene?
The canonical SMILES for 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene is CC(C)c1ccc(S(C)(=O)=O)c(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene?
The InChIKey is LKQWVZNWUWGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO2S/c1-6(2)7-4-5-8(15(3,13)14)10(12)9(7)11/h4-6H,1-3H3.
What are the key properties of 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene?
3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene has a molecular weight of 250.72 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1-methylsulfonyl-4-propan-2-ylbenzene is sourced from PubChem (CID 118185539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).