[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate

C9H10NO6S- — CID 163856566

IUPAC[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate
SMILESO=S(=O)(OC[C@@H]1CO1)c1cccc(N([O-])O)c1
InChIInChI=1S/C9H10NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8,11H,5-6H2/q-1/t8-/m0/s1
InChIKeyVBOKFXTXOOTKQP-QMMMGPOBSA-N
MW260.25 g/mol
LogP0.48
Rot. Bonds5

About [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate

[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate (PubChem CID 163856566) has the molecular formula C9H10NO6S- and a molecular weight of 260.25 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate
PubChem CID163856566
Molecular FormulaC9H10NO6S-
Molecular Weight260.25 g/mol
Exact Mass260.02
IUPAC Name[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate
SMILESO=S(=O)(OC[C@@H]1CO1)c1cccc(N([O-])O)c1
InChIInChI=1S/C9H10NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8,11H,5-6H2/q-1/t8-/m0/s1
InChIKeyVBOKFXTXOOTKQP-QMMMGPOBSA-N
XLogP0.48
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
3-[hydroxy(oxido)amino]benzenesulfonic acid
CID 163168540
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
3-[hydroxy(oxido)amino]benzenesulfonyl chloride
CID 155625333
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
CID 14292094
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
CID 157192430
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate (CID 163856566) is [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate is O=S(=O)(OC[C@@H]1CO1)c1cccc(N([O-])O)c1.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate?
The InChIKey is VBOKFXTXOOTKQP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8,11H,5-6H2/q-1/t8-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate?
[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate has a molecular weight of 260.25 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate is sourced from PubChem (CID 163856566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).