3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine

C16H12NO7S2- — CID 57155506

IUPAC3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
SMILESO=C(O)CC(C(=O)O)N(c1ccc2c(c1)Oc1ccccc1S2)S(=O)[O-]
InChIInChI=1S/C16H13NO7S2/c18-15(19)8-10(16(20)21)17(26(22)23)9-5-6-14-12(7-9)24-11-3-1-2-4-13(11)25-14/h1-7,10H,8H2,(H,18,19)(H,20,21)(H,22,23)/p-1
InChIKeyKTMOTONHALJBAX-UHFFFAOYSA-M
MW394.41 g/mol
LogP2.47
Rot. Bonds6

About 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine

3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine (PubChem CID 57155506) has the molecular formula C16H12NO7S2- and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine.

Molecular Properties

Compound Name3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
PubChem CID57155506
Molecular FormulaC16H12NO7S2-
Molecular Weight394.41 g/mol
Exact Mass394.01
IUPAC Name3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine
SMILESO=C(O)CC(C(=O)O)N(c1ccc2c(c1)Oc1ccccc1S2)S(=O)[O-]
InChIInChI=1S/C16H13NO7S2/c18-15(19)8-10(16(20)21)17(26(22)23)9-5-6-14-12(7-9)24-11-3-1-2-4-13(11)25-14/h1-7,10H,8H2,(H,18,19)(H,20,21)(H,22,23)/p-1
InChIKeyKTMOTONHALJBAX-UHFFFAOYSA-M
XLogP2.47
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine
CID 57143804
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
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
CID 57240119
2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
CID 57189998
1-phenoxathiin-3-ylpropan-2-one
CID 170962593
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinoamino]phenoxathiine
CID 57240120
2-[(1-carboxy-2-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 57273596
2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran
CID 57187007
3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
CID 23297841
2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 69117137
3-propan-2-ylphenoxathiine
CID 170963215

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine?
The IUPAC name of 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine (CID 57155506) is 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine.
What is the SMILES notation for 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine?
The canonical SMILES for 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine is O=C(O)CC(C(=O)O)N(c1ccc2c(c1)Oc1ccccc1S2)S(=O)[O-].
What is the InChIKey of 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine?
The InChIKey is KTMOTONHALJBAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO7S2/c18-15(19)8-10(16(20)21)17(26(22)23)9-5-6-14-12(7-9)24-11-3-1-2-4-13(11)25-14/h1-7,10H,8H2,(H,18,19)(H,20,21)(H,22,23)/p-1.
What are the key properties of 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine?
3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine has a molecular weight of 394.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dicarboxyethyl(sulfinato)amino]phenoxathiine is sourced from PubChem (CID 57155506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).