benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one

C18H18BrNO4S — CID 167615612

IUPACbenzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one
SMILESC/C=[N+]1\C(=O)OC[C@H]1Cc1ccccc1Br.O=S([O-])c1ccccc1
InChIInChI=1S/C12H13BrNO2.C6H6O2S/c1-2-14-10(8-16-12(14)15)7-9-5-3-4-6-11(9)13;7-9(8)6-4-2-1-3-5-6/h2-6,10H,7-8H2,1H3;1-5H,(H,7,8)/q+1;/p-1/b14-2-;/t10-;/m1./s1
InChIKeyLRROWWZLFLQVJL-LYZHPDANSA-M
MW424.32 g/mol
LogP3.54
Rot. Bonds3

About benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one

benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one (PubChem CID 167615612) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one.

Molecular Properties

Compound Namebenzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one
PubChem CID167615612
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Namebenzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one
SMILESC/C=[N+]1\C(=O)OC[C@H]1Cc1ccccc1Br.O=S([O-])c1ccccc1
InChIInChI=1S/C12H13BrNO2.C6H6O2S/c1-2-14-10(8-16-12(14)15)7-9-5-3-4-6-11(9)13;7-9(8)6-4-2-1-3-5-6/h2-6,10H,7-8H2,1H3;1-5H,(H,7,8)/q+1;/p-1/b14-2-;/t10-;/m1./s1
InChIKeyLRROWWZLFLQVJL-LYZHPDANSA-M
XLogP3.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one?
The IUPAC name of benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one (CID 167615612) is benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one.
What is the SMILES notation for benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one?
The canonical SMILES for benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one is C/C=[N+]1\C(=O)OC[C@H]1Cc1ccccc1Br.O=S([O-])c1ccccc1.
What is the InChIKey of benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one?
The InChIKey is LRROWWZLFLQVJL-LYZHPDANSA-M. The full InChI is InChI=1S/C12H13BrNO2.C6H6O2S/c1-2-14-10(8-16-12(14)15)7-9-5-3-4-6-11(9)13;7-9(8)6-4-2-1-3-5-6/h2-6,10H,7-8H2,1H3;1-5H,(H,7,8)/q+1;/p-1/b14-2-;/t10-;/m1./s1.
What are the key properties of benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one?
benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one has a molecular weight of 424.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfinate;(3Z,4R)-4-[(2-bromophenyl)methyl]-3-ethylidene-1,3-oxazolidin-3-ium-2-one is sourced from PubChem (CID 167615612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).