3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid

C21H17NO6S2 — CID 57138689

IUPAC3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)O
InChIInChI=1S/C21H17NO6S2/c23-15-8-5-13(6-9-15)11-16(21(24)25)22(30(26)27)14-7-10-18-20(12-14)29-19-4-2-1-3-17(19)28-18/h1-10,12,16,23H,11H2,(H,24,25)(H,26,27)
InChIKeyCJZZNAYGPIPKEO-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.29
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid

3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid (PubChem CID 57138689) has the molecular formula C21H17NO6S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid
PubChem CID57138689
Molecular FormulaC21H17NO6S2
Molecular Weight443.50 g/mol
Exact Mass443.05
IUPAC Name3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)O
InChIInChI=1S/C21H17NO6S2/c23-15-8-5-13(6-9-15)11-16(21(24)25)22(30(26)27)14-7-10-18-20(12-14)29-19-4-2-1-3-17(19)28-18/h1-10,12,16,23H,11H2,(H,24,25)(H,26,27)
InChIKeyCJZZNAYGPIPKEO-UHFFFAOYSA-N
XLogP4.29
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
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
2-[[2-(hydroxyamino)-2-oxo-1-phenylethyl]-sulfinatoamino]phenoxathiine
CID 57240119
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
2-[N-(azet-2-yl)-4-hydroxyanilino]-3-phenylpropanoic acid
CID 118597342
(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid
CID 118597344
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid (CID 57138689) is 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid is O=C(O)C(Cc1ccc(O)cc1)N(c1ccc2c(c1)Sc1ccccc1O2)S(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid?
The InChIKey is CJZZNAYGPIPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S2/c23-15-8-5-13(6-9-15)11-16(21(24)25)22(30(26)27)14-7-10-18-20(12-14)29-19-4-2-1-3-17(19)28-18/h1-10,12,16,23H,11H2,(H,24,25)(H,26,27).
What are the key properties of 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid is sourced from PubChem (CID 57138689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).