4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate

C9H12NO4S- — CID 70916925

IUPAC4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate
SMILESN[C@H](CO)[C@H](O)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C9H13NO4S/c10-8(5-11)9(12)6-1-3-7(4-2-6)15(13)14/h1-4,8-9,11-12H,5,10H2,(H,13,14)/p-1/t8-,9-/m1/s1
InChIKeyHIRBQLLAIVBPIJ-RKDXNWHRSA-M
MW230.27 g/mol
LogP-0.72
Rot. Bonds4

About 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate

4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate (PubChem CID 70916925) has the molecular formula C9H12NO4S- and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate.

Molecular Properties

Compound Name4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate
PubChem CID70916925
Molecular FormulaC9H12NO4S-
Molecular Weight230.27 g/mol
Exact Mass230.05
IUPAC Name4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate
SMILESN[C@H](CO)[C@H](O)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C9H13NO4S/c10-8(5-11)9(12)6-1-3-7(4-2-6)15(13)14/h1-4,8-9,11-12H,5,10H2,(H,13,14)/p-1/t8-,9-/m1/s1
InChIKeyHIRBQLLAIVBPIJ-RKDXNWHRSA-M
XLogP-0.72
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-0.72
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

(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
1-[4-(2-amino-1,3-dihydroxypropyl)phenyl]ethanone
CID 23570467
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
4-[(2S)-1-hydroxy-2-methanimidoylbutyl]benzenesulfinate
CID 174431758
(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 95933939
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
2-amino-1-(furan-3-yl)propane-1,3-diol
CID 66204732
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
4-(tribromomethyl)benzenesulfinate
CID 69445341
2-amino-4-methylhex-4-enoic acid;(1S,2S)-2-amino-1-phenylpropane-1,3-diol
CID 70268415

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate?
The IUPAC name of 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate (CID 70916925) is 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate.
What is the SMILES notation for 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate?
The canonical SMILES for 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate is N[C@H](CO)[C@H](O)c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate?
The InChIKey is HIRBQLLAIVBPIJ-RKDXNWHRSA-M. The full InChI is InChI=1S/C9H13NO4S/c10-8(5-11)9(12)6-1-3-7(4-2-6)15(13)14/h1-4,8-9,11-12H,5,10H2,(H,13,14)/p-1/t8-,9-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate?
4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate has a molecular weight of 230.27 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-amino-1,3-dihydroxypropyl]benzenesulfinate is sourced from PubChem (CID 70916925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).