2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane

C24H35Br3O6S2 — CID 163515551

IUPAC2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane
SMILESBrCC1CC1.C.C.CS(=O)(=O)c1ccc(O)c(Br)c1.CS(=O)(=O)c1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C11H13BrO3S.C7H7BrO3S.C4H7Br.2CH4/c1-16(13,14)9-4-5-11(10(12)6-9)15-7-8-2-3-8;1-12(10,11)5-2-3-7(9)6(8)4-5;5-3-4-1-2-4;;/h4-6,8H,2-3,7H2,1H3;2-4,9H,1H3;4H,1-3H2;2*1H4
InChIKeyDGKGJNULWGDTQY-UHFFFAOYSA-N
MW723.38 g/mol
LogP7.26
Rot. Bonds6

About 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane

2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane (PubChem CID 163515551) has the molecular formula C24H35Br3O6S2 and a molecular weight of 723.38 g/mol. Its IUPAC name is 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane.

Molecular Properties

Compound Name2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane
PubChem CID163515551
Molecular FormulaC24H35Br3O6S2
Molecular Weight723.38 g/mol
Exact Mass719.94
IUPAC Name2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane
SMILESBrCC1CC1.C.C.CS(=O)(=O)c1ccc(O)c(Br)c1.CS(=O)(=O)c1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C11H13BrO3S.C7H7BrO3S.C4H7Br.2CH4/c1-16(13,14)9-4-5-11(10(12)6-9)15-7-8-2-3-8;1-12(10,11)5-2-3-7(9)6(8)4-5;5-3-4-1-2-4;;/h4-6,8H,2-3,7H2,1H3;2-4,9H,1H3;4H,1-3H2;2*1H4
InChIKeyDGKGJNULWGDTQY-UHFFFAOYSA-N
XLogP7.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.38
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane?
The IUPAC name of 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane (CID 163515551) is 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane.
What is the SMILES notation for 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane?
The canonical SMILES for 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane is BrCC1CC1.C.C.CS(=O)(=O)c1ccc(O)c(Br)c1.CS(=O)(=O)c1ccc(OCC2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane?
The InChIKey is DGKGJNULWGDTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S.C7H7BrO3S.C4H7Br.2CH4/c1-16(13,14)9-4-5-11(10(12)6-9)15-7-8-2-3-8;1-12(10,11)5-2-3-7(9)6(8)4-5;5-3-4-1-2-4;;/h4-6,8H,2-3,7H2,1H3;2-4,9H,1H3;4H,1-3H2;2*1H4.
What are the key properties of 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane?
2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane has a molecular weight of 723.38 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(cyclopropylmethoxy)-4-methylsulfonylbenzene;bromomethylcyclopropane;2-bromo-4-methylsulfonylphenol;methane is sourced from PubChem (CID 163515551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).