1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene

C11H13FO2S — CID 167784424

IUPAC1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene
SMILESO=S(=O)(Cc1cccc(F)c1)CC1CC1
InChIInChI=1S/C11H13FO2S/c12-11-3-1-2-10(6-11)8-15(13,14)7-9-4-5-9/h1-3,6,9H,4-5,7-8H2
InChIKeyKLOCIAJKRHABHK-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.15
Rot. Bonds4

About 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene

1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene (PubChem CID 167784424) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene
PubChem CID167784424
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene
SMILESO=S(=O)(Cc1cccc(F)c1)CC1CC1
InChIInChI=1S/C11H13FO2S/c12-11-3-1-2-10(6-11)8-15(13,14)7-9-4-5-9/h1-3,6,9H,4-5,7-8H2
InChIKeyKLOCIAJKRHABHK-UHFFFAOYSA-N
XLogP2.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene?
The IUPAC name of 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene (CID 167784424) is 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene.
What is the SMILES notation for 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene?
The canonical SMILES for 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene is O=S(=O)(Cc1cccc(F)c1)CC1CC1.
What is the InChIKey of 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene?
The InChIKey is KLOCIAJKRHABHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c12-11-3-1-2-10(6-11)8-15(13,14)7-9-4-5-9/h1-3,6,9H,4-5,7-8H2.
What are the key properties of 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene?
1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene has a molecular weight of 228.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene is sourced from PubChem (CID 167784424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).