2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine

C21H17N2O6S2- — CID 57017821

IUPAC2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
SMILESO=C(NO)C(Cc1ccc(O)cc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-]
InChIInChI=1S/C21H18N2O6S2/c24-15-8-5-13(6-9-15)11-16(21(25)22-26)23(31(27)28)14-7-10-18-20(12-14)30-19-4-2-1-3-17(19)29-18/h1-10,12,16,24,26H,11H2,(H,22,25)(H,27,28)/p-1
InChIKeyPBVDZLLIFUVVKU-UHFFFAOYSA-M
MW457.51 g/mol
LogP3.37
Rot. Bonds6

About 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine

2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine (PubChem CID 57017821) has the molecular formula C21H17N2O6S2- and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine.

Molecular Properties

Compound Name2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
PubChem CID57017821
Molecular FormulaC21H17N2O6S2-
Molecular Weight457.51 g/mol
Exact Mass457.05
IUPAC Name2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
SMILESO=C(NO)C(Cc1ccc(O)cc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-]
InChIInChI=1S/C21H18N2O6S2/c24-15-8-5-13(6-9-15)11-16(21(25)22-26)23(31(27)28)14-7-10-18-20(12-14)30-19-4-2-1-3-17(19)29-18/h1-10,12,16,24,26H,11H2,(H,22,25)(H,27,28)/p-1
InChIKeyPBVDZLLIFUVVKU-UHFFFAOYSA-M
XLogP3.37
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid
CID 57138689
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
CID 57240119
2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
CID 57189998
3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
CID 57155506
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine
CID 57240120
3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
CID 23297841
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
(2R)-2-[[4-(dimethylamino)phenyl]methyl-(4-hydroxyphenyl)sulfonylamino]-N-hydroxy-3-thiophen-2-ylpropanamide
CID 170380890
(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide
CID 170208351
[4-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]methyl-(thiophen-2-ylmethyl)carbamic acid
CID 87544453
S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate
CID 11060659
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine?
The IUPAC name of 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine (CID 57017821) is 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine.
What is the SMILES notation for 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine?
The canonical SMILES for 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine is O=C(NO)C(Cc1ccc(O)cc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-].
What is the InChIKey of 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine?
The InChIKey is PBVDZLLIFUVVKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N2O6S2/c24-15-8-5-13(6-9-15)11-16(21(25)22-26)23(31(27)28)14-7-10-18-20(12-14)30-19-4-2-1-3-17(19)29-18/h1-10,12,16,24,26H,11H2,(H,22,25)(H,27,28)/p-1.
What are the key properties of 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine?
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine has a molecular weight of 457.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine is sourced from PubChem (CID 57017821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).