(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate

C11H15BrO3S — CID 175563356

IUPAC(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate
SMILESCC(C)c1ccc(Br)c(COS(C)(=O)=O)c1
InChIInChI=1S/C11H15BrO3S/c1-8(2)9-4-5-11(12)10(6-9)7-15-16(3,13)14/h4-6,8H,7H2,1-3H3
InChIKeySFDNMADTLYCVJF-UHFFFAOYSA-N
MW307.21 g/mol
LogP3.05
Rot. Bonds4

About (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate

(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate (PubChem CID 175563356) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate
PubChem CID175563356
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Name(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate
SMILESCC(C)c1ccc(Br)c(COS(C)(=O)=O)c1
InChIInChI=1S/C11H15BrO3S/c1-8(2)9-4-5-11(12)10(6-9)7-15-16(3,13)14/h4-6,8H,7H2,1-3H3
InChIKeySFDNMADTLYCVJF-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-(2-methylpropoxy)phenyl]methyl methanesulfonate
CID 86690432
(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate
CID 122414232
2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate
CID 87843531
(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate
CID 157078024
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
[2-(hydroxymethyl)phenyl]methyl methanesulfonate
CID 91507365
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanol
CID 174370135
N-methyl-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propan-2-amine
CID 117044196
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone
CID 83988532
6-propan-2-ylnaphthalene-2-sulfonamide
CID 142387587
5-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyridine-2-sulfonamide
CID 167876679

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate?
The IUPAC name of (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate (CID 175563356) is (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate.
What is the SMILES notation for (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate?
The canonical SMILES for (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate is CC(C)c1ccc(Br)c(COS(C)(=O)=O)c1.
What is the InChIKey of (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate?
The InChIKey is SFDNMADTLYCVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-8(2)9-4-5-11(12)10(6-9)7-15-16(3,13)14/h4-6,8H,7H2,1-3H3.
What are the key properties of (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate?
(2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate has a molecular weight of 307.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-propan-2-ylphenyl)methyl methanesulfonate is sourced from PubChem (CID 175563356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).