3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid

C21H17NO6S2 — CID 23297841

IUPAC3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C21H17NO6S2/c23-14-7-5-13(6-8-14)11-16(21(24)25)22-30(26,27)15-9-10-18-20(12-15)29-19-4-2-1-3-17(19)28-18/h1-10,12,16,22-23H,11H2,(H,24,25)
InChIKeySVLAQNJLQOWKGL-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.62
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid

3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid (PubChem CID 23297841) has the molecular formula C21H17NO6S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
PubChem CID23297841
Molecular FormulaC21H17NO6S2
Molecular Weight443.50 g/mol
Exact Mass443.05
IUPAC Name3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C21H17NO6S2/c23-14-7-5-13(6-8-14)11-16(21(24)25)22-30(26,27)15-9-10-18-20(12-15)29-19-4-2-1-3-17(19)28-18/h1-10,12,16,22-23H,11H2,(H,24,25)
InChIKeySVLAQNJLQOWKGL-UHFFFAOYSA-N
XLogP3.62
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid
CID 15487605
N-hydroxy-2-(phenoxathiin-2-ylsulfonylamino)-2-phenylacetamide
CID 23297849
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 167790252
3-(4-hydroxyphenyl)-2-[phenoxathiin-2-yl(sulfino)amino]propanoic acid
CID 57138689
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 68710480
(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid
CID 15487610

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid (CID 23297841) is 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid?
The InChIKey is SVLAQNJLQOWKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S2/c23-14-7-5-13(6-8-14)11-16(21(24)25)22-30(26,27)15-9-10-18-20(12-15)29-19-4-2-1-3-17(19)28-18/h1-10,12,16,22-23H,11H2,(H,24,25).
What are the key properties of 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid?
3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid has a molecular weight of 443.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 23297841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).