sodium 4-(2-bromoacetyl)oxybenzenesulfonate

C8H6BrNaO5S — CID 140590419

IUPACsodium 4-(2-bromoacetyl)oxybenzenesulfonate
SMILESO=C(CBr)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H7BrO5S.Na/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13;/h1-4H,5H2,(H,11,12,13);/q;+1/p-1
InChIKeyVLGKSWQUEHUIJS-UHFFFAOYSA-M
MW317.09 g/mol
LogP-2.11
Rot. Bonds3

About sodium 4-(2-bromoacetyl)oxybenzenesulfonate

sodium 4-(2-bromoacetyl)oxybenzenesulfonate (PubChem CID 140590419) has the molecular formula C8H6BrNaO5S and a molecular weight of 317.09 g/mol. Its IUPAC name is sodium 4-(2-bromoacetyl)oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2-bromoacetyl)oxybenzenesulfonate
PubChem CID140590419
Molecular FormulaC8H6BrNaO5S
Molecular Weight317.09 g/mol
Exact Mass315.90
IUPAC Namesodium 4-(2-bromoacetyl)oxybenzenesulfonate
SMILESO=C(CBr)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H7BrO5S.Na/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13;/h1-4H,5H2,(H,11,12,13);/q;+1/p-1
InChIKeyVLGKSWQUEHUIJS-UHFFFAOYSA-M
XLogP-2.11
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate
CID 157255352
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
CID 110193235
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
CID 20688392
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531431
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-bromoacetyl)oxybenzenesulfonate?
The IUPAC name of sodium 4-(2-bromoacetyl)oxybenzenesulfonate (CID 140590419) is sodium 4-(2-bromoacetyl)oxybenzenesulfonate.
What is the SMILES notation for sodium 4-(2-bromoacetyl)oxybenzenesulfonate?
The canonical SMILES for sodium 4-(2-bromoacetyl)oxybenzenesulfonate is O=C(CBr)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-bromoacetyl)oxybenzenesulfonate?
The InChIKey is VLGKSWQUEHUIJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7BrO5S.Na/c9-5-8(10)14-6-1-3-7(4-2-6)15(11,12)13;/h1-4H,5H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(2-bromoacetyl)oxybenzenesulfonate?
sodium 4-(2-bromoacetyl)oxybenzenesulfonate has a molecular weight of 317.09 g/mol, XLogP of -2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-bromoacetyl)oxybenzenesulfonate is sourced from PubChem (CID 140590419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).