[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate

C9H11BrO4S — CID 134933987

IUPAC[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](O)CBr)cc1
InChIInChI=1S/C9H11BrO4S/c1-7-2-4-8(5-3-7)15(12,13)14-9(11)6-10/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyMPRWGCJIFDJQIV-SECBINFHSA-N
MW295.15 g/mol
LogP1.41
Rot. Bonds4

About [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate

[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 134933987) has the molecular formula C9H11BrO4S and a molecular weight of 295.15 g/mol. Its IUPAC name is [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID134933987
Molecular FormulaC9H11BrO4S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](O)CBr)cc1
InChIInChI=1S/C9H11BrO4S/c1-7-2-4-8(5-3-7)15(12,13)14-9(11)6-10/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyMPRWGCJIFDJQIV-SECBINFHSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate (CID 134933987) is [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](O)CBr)cc1.
What is the InChIKey of [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is MPRWGCJIFDJQIV-SECBINFHSA-N. The full InChI is InChI=1S/C9H11BrO4S/c1-7-2-4-8(5-3-7)15(12,13)14-9(11)6-10/h2-5,9,11H,6H2,1H3/t9-/m1/s1.
What are the key properties of [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate?
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 295.15 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134933987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).