[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate

C9H11BrO4S — CID 87845434

IUPAC[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C[C@@H](O)Br)cc1
InChIInChI=1S/C9H11BrO4S/c1-15(12,13)14-8-4-2-7(3-5-8)6-9(10)11/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeySNZFYSFRHKPTRB-SECBINFHSA-N
MW295.15 g/mol
LogP1.28
Rot. Bonds4

About [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate

[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate (PubChem CID 87845434) has the molecular formula C9H11BrO4S and a molecular weight of 295.15 g/mol. Its IUPAC name is [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
PubChem CID87845434
Molecular FormulaC9H11BrO4S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C[C@@H](O)Br)cc1
InChIInChI=1S/C9H11BrO4S/c1-15(12,13)14-8-4-2-7(3-5-8)6-9(10)11/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeySNZFYSFRHKPTRB-SECBINFHSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
(4-hydroxyphenyl) methanesulfonate
CID 572998
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate
CID 22943532
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
CID 91353118
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239
[4-(isocyanatomethyl)phenyl] methanesulfonate
CID 117326404
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate (CID 87845434) is [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C[C@@H](O)Br)cc1.
What is the InChIKey of [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate?
The InChIKey is SNZFYSFRHKPTRB-SECBINFHSA-N. The full InChI is InChI=1S/C9H11BrO4S/c1-15(12,13)14-8-4-2-7(3-5-8)6-9(10)11/h2-5,9,11H,6H2,1H3/t9-/m1/s1.
What are the key properties of [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate?
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate has a molecular weight of 295.15 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate is sourced from PubChem (CID 87845434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).