4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid

C22H23NO5S — CID 71070541

IUPAC4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid
SMILESO=S(O)c1ccc(NC(c2ccc(OCc3ccccc3)cc2)[C@H](O)CO)cc1
InChIInChI=1S/C22H23NO5S/c24-14-21(25)22(23-18-8-12-20(13-9-18)29(26)27)17-6-10-19(11-7-17)28-15-16-4-2-1-3-5-16/h1-13,21-25H,14-15H2,(H,26,27)/t21-,22?/m1/s1
InChIKeyFSVDXKONIGXPIN-ZMFCMNQTSA-N
MW413.50 g/mol
LogP3.35
Rot. Bonds9

About 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid

4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid (PubChem CID 71070541) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid
PubChem CID71070541
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid
SMILESO=S(O)c1ccc(NC(c2ccc(OCc3ccccc3)cc2)[C@H](O)CO)cc1
InChIInChI=1S/C22H23NO5S/c24-14-21(25)22(23-18-8-12-20(13-9-18)29(26)27)17-6-10-19(11-7-17)28-15-16-4-2-1-3-5-16/h1-13,21-25H,14-15H2,(H,26,27)/t21-,22?/m1/s1
InChIKeyFSVDXKONIGXPIN-ZMFCMNQTSA-N
XLogP3.35
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate
CID 71070540
(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol
CID 139024942
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol
CID 13273040
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
1-methylsulfinyl-4-phenylmethoxybenzene
CID 70550112
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
CID 114795255
methyl 2-[(R)-anilino-(4-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 132560936

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid?
The IUPAC name of 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid (CID 71070541) is 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid.
What is the SMILES notation for 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid?
The canonical SMILES for 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid is O=S(O)c1ccc(NC(c2ccc(OCc3ccccc3)cc2)[C@H](O)CO)cc1.
What is the InChIKey of 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid?
The InChIKey is FSVDXKONIGXPIN-ZMFCMNQTSA-N. The full InChI is InChI=1S/C22H23NO5S/c24-14-21(25)22(23-18-8-12-20(13-9-18)29(26)27)17-6-10-19(11-7-17)28-15-16-4-2-1-3-5-16/h1-13,21-25H,14-15H2,(H,26,27)/t21-,22?/m1/s1.
What are the key properties of 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid?
4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid has a molecular weight of 413.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinic acid is sourced from PubChem (CID 71070541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).