1-(bromomethyl)-4-propan-2-ylsulfonylbenzene

C10H13BrO2S — CID 67219758

IUPAC1-(bromomethyl)-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C10H13BrO2S/c1-8(2)14(12,13)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyKLIADIYQTGCHJS-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.76
Rot. Bonds3

About 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene

1-(bromomethyl)-4-propan-2-ylsulfonylbenzene (PubChem CID 67219758) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-propan-2-ylsulfonylbenzene
PubChem CID67219758
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name1-(bromomethyl)-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C10H13BrO2S/c1-8(2)14(12,13)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyKLIADIYQTGCHJS-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.76
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-(bromomethyl)-4-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene (CID 67219758) is 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene?
The InChIKey is KLIADIYQTGCHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-8(2)14(12,13)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene?
1-(bromomethyl)-4-propan-2-ylsulfonylbenzene has a molecular weight of 277.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 67219758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).