2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine

C21H16NO5S2- — CID 57143804

IUPAC2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine
SMILESO=C(O)C(Cc1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-]
InChIInChI=1S/C21H17NO5S2/c23-21(24)16(12-14-6-2-1-3-7-14)22(29(25)26)15-10-11-18-20(13-15)28-19-9-5-4-8-17(19)27-18/h1-11,13,16H,12H2,(H,23,24)(H,25,26)/p-1
InChIKeyBESXWJRLLRYIEF-UHFFFAOYSA-M
MW426.50 g/mol
LogP4.24
Rot. Bonds6

About 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine

2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine (PubChem CID 57143804) has the molecular formula C21H16NO5S2- and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine.

Molecular Properties

Compound Name2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine
PubChem CID57143804
Molecular FormulaC21H16NO5S2-
Molecular Weight426.50 g/mol
Exact Mass426.05
IUPAC Name2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine
SMILESO=C(O)C(Cc1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-]
InChIInChI=1S/C21H17NO5S2/c23-21(24)16(12-14-6-2-1-3-7-14)22(29(25)26)15-10-11-18-20(13-15)28-19-9-5-4-8-17(19)27-18/h1-11,13,16H,12H2,(H,23,24)(H,25,26)/p-1
InChIKeyBESXWJRLLRYIEF-UHFFFAOYSA-M
XLogP4.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
CID 57155506
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
CID 57240119
2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
CID 57189998
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine
CID 57240120
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
7-[(1-carboxy-4-phenylbutyl)-sulfinatoamino]-1,2,3,4-tetrahydrodibenzofuran
CID 56974954
1-phenoxathiin-3-ylpropan-2-one
CID 170962593
CID 160513351
CID 160513351
2-[(1-carboxy-2-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 57273596
S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate
CID 11060659

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine?
The IUPAC name of 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine (CID 57143804) is 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine.
What is the SMILES notation for 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine?
The canonical SMILES for 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine is O=C(O)C(Cc1ccccc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)[O-].
What is the InChIKey of 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine?
The InChIKey is BESXWJRLLRYIEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17NO5S2/c23-21(24)16(12-14-6-2-1-3-7-14)22(29(25)26)15-10-11-18-20(13-15)28-19-9-5-4-8-17(19)27-18/h1-11,13,16H,12H2,(H,23,24)(H,25,26)/p-1.
What are the key properties of 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine?
2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine has a molecular weight of 426.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine is sourced from PubChem (CID 57143804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).