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

C22H22NO5S- — CID 71070540

IUPAC4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate
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)/p-1/t21-,22?/m1/s1
InChIKeyFSVDXKONIGXPIN-ZMFCMNQTSA-M
MW412.49 g/mol
LogP3.01
Rot. Bonds9

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

4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate (PubChem CID 71070540) has the molecular formula C22H22NO5S- and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate.

Molecular Properties

Compound Name4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate
PubChem CID71070540
Molecular FormulaC22H22NO5S-
Molecular Weight412.49 g/mol
Exact Mass412.12
IUPAC Name4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate
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)/p-1/t21-,22?/m1/s1
InChIKeyFSVDXKONIGXPIN-ZMFCMNQTSA-M
XLogP3.01
TPSA101.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]benzenesulfinic acid
CID 71070541
(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
4-hydroxy-2-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 46843455
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
2-chloro-N-[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]acetamide
CID 124560470
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate?
The IUPAC name of 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate (CID 71070540) is 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate.
What is the SMILES notation for 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate?
The canonical SMILES for 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate 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]benzenesulfinate?
The InChIKey is FSVDXKONIGXPIN-ZMFCMNQTSA-M. 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)/p-1/t21-,22?/m1/s1.
What are the key properties of 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate?
4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate has a molecular weight of 412.49 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2,3-dihydroxy-1-(4-phenylmethoxyphenyl)propyl]amino]benzenesulfinate is sourced from PubChem (CID 71070540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).