1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene

C14H18BrFO2S — CID 65007029

IUPAC1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene
SMILESO=S(=O)(CC1(CBr)CCCCC1)c1ccccc1F
InChIInChI=1S/C14H18BrFO2S/c15-10-14(8-4-1-5-9-14)11-19(17,18)13-7-3-2-6-12(13)16/h2-3,6-7H,1,4-5,8-11H2
InChIKeyRUBYLWSGLZAMFN-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.94
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene

1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene (PubChem CID 65007029) has the molecular formula C14H18BrFO2S and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene
PubChem CID65007029
Molecular FormulaC14H18BrFO2S
Molecular Weight349.27 g/mol
Exact Mass348.02
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene
SMILESO=S(=O)(CC1(CBr)CCCCC1)c1ccccc1F
InChIInChI=1S/C14H18BrFO2S/c15-10-14(8-4-1-5-9-14)11-19(17,18)13-7-3-2-6-12(13)16/h2-3,6-7H,1,4-5,8-11H2
InChIKeyRUBYLWSGLZAMFN-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene (CID 65007029) is 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene is O=S(=O)(CC1(CBr)CCCCC1)c1ccccc1F.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene?
The InChIKey is RUBYLWSGLZAMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO2S/c15-10-14(8-4-1-5-9-14)11-19(17,18)13-7-3-2-6-12(13)16/h2-3,6-7H,1,4-5,8-11H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene?
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene has a molecular weight of 349.27 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-2-fluorobenzene is sourced from PubChem (CID 65007029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).