[1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol

C11H13BrO3S — CID 105424454

IUPAC[1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol
SMILESCS(=O)(=O)c1ccc(C2(CO)CC2)cc1Br
InChIInChI=1S/C11H13BrO3S/c1-16(14,15)10-3-2-8(6-9(10)12)11(7-13)4-5-11/h2-3,6,13H,4-5,7H2,1H3
InChIKeyNUQQRCALZMVGIZ-UHFFFAOYSA-N
MW305.19 g/mol
LogP1.88
Rot. Bonds3

About [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol

[1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol (PubChem CID 105424454) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol
PubChem CID105424454
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name[1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol
SMILESCS(=O)(=O)c1ccc(C2(CO)CC2)cc1Br
InChIInChI=1S/C11H13BrO3S/c1-16(14,15)10-3-2-8(6-9(10)12)11(7-13)4-5-11/h2-3,6,13H,4-5,7H2,1H3
InChIKeyNUQQRCALZMVGIZ-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol?
The IUPAC name of [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol (CID 105424454) is [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol.
What is the SMILES notation for [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol?
The canonical SMILES for [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol is CS(=O)(=O)c1ccc(C2(CO)CC2)cc1Br.
What is the InChIKey of [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol?
The InChIKey is NUQQRCALZMVGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-16(14,15)10-3-2-8(6-9(10)12)11(7-13)4-5-11/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol?
[1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol has a molecular weight of 305.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-methylsulfonylphenyl)cyclopropyl]methanol is sourced from PubChem (CID 105424454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).