1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene

C15H21BrO2S — CID 65009670

IUPAC1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC2(CBr)CC2)cc1
InChIInChI=1S/C15H21BrO2S/c1-14(2,3)12-4-6-13(7-5-12)19(17,18)11-15(10-16)8-9-15/h4-7H,8-11H2,1-3H3
InChIKeyCLSMUWUBMSIPOU-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.93
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene

1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene (PubChem CID 65009670) has the molecular formula C15H21BrO2S and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene
PubChem CID65009670
Molecular FormulaC15H21BrO2S
Molecular Weight345.30 g/mol
Exact Mass344.04
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC2(CBr)CC2)cc1
InChIInChI=1S/C15H21BrO2S/c1-14(2,3)12-4-6-13(7-5-12)19(17,18)11-15(10-16)8-9-15/h4-7H,8-11H2,1-3H3
InChIKeyCLSMUWUBMSIPOU-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.93
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)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene (CID 65009670) is 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene is CC(C)(C)c1ccc(S(=O)(=O)CC2(CBr)CC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene?
The InChIKey is CLSMUWUBMSIPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2S/c1-14(2,3)12-4-6-13(7-5-12)19(17,18)11-15(10-16)8-9-15/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene?
1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene has a molecular weight of 345.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene is sourced from PubChem (CID 65009670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).