1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene

C11H13BrO3S — CID 166295006

IUPAC1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene
SMILESCOc1cccc(Br)c1S(=O)(=O)CC1CC1
InChIInChI=1S/C11H13BrO3S/c1-15-10-4-2-3-9(12)11(10)16(13,14)7-8-5-6-8/h2-4,8H,5-7H2,1H3
InChIKeyZUWFPTYZQROMEW-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.64
Rot. Bonds4

About 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene

1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene (PubChem CID 166295006) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene
PubChem CID166295006
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene
SMILESCOc1cccc(Br)c1S(=O)(=O)CC1CC1
InChIInChI=1S/C11H13BrO3S/c1-15-10-4-2-3-9(12)11(10)16(13,14)7-8-5-6-8/h2-4,8H,5-7H2,1H3
InChIKeyZUWFPTYZQROMEW-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene?
The IUPAC name of 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene (CID 166295006) is 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene.
What is the SMILES notation for 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene?
The canonical SMILES for 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene is COc1cccc(Br)c1S(=O)(=O)CC1CC1.
What is the InChIKey of 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene?
The InChIKey is ZUWFPTYZQROMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-15-10-4-2-3-9(12)11(10)16(13,14)7-8-5-6-8/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene?
1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene has a molecular weight of 305.19 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(cyclopropylmethylsulfonyl)-3-methoxybenzene is sourced from PubChem (CID 166295006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).