(1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid

C11H16O10S2 — CID 163116555

IUPAC(1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid
SMILESCOc1cc([C@@H]([C@@H](CO)S(=O)(=O)O)S(=O)(=O)O)cc(OC)c1O
InChIInChI=1S/C11H16O10S2/c1-20-7-3-6(4-8(21-2)10(7)13)11(23(17,18)19)9(5-12)22(14,15)16/h3-4,9,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19)/t9-,11+/m1/s1
InChIKeyAAFVLPFGNUQZQZ-KOLCDFICSA-N
MW372.37 g/mol
LogP-0.41
Rot. Bonds7

About (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid

(1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid (PubChem CID 163116555) has the molecular formula C11H16O10S2 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid.

Molecular Properties

Compound Name(1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid
PubChem CID163116555
Molecular FormulaC11H16O10S2
Molecular Weight372.37 g/mol
Exact Mass372.02
IUPAC Name(1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid
SMILESCOc1cc([C@@H]([C@@H](CO)S(=O)(=O)O)S(=O)(=O)O)cc(OC)c1O
InChIInChI=1S/C11H16O10S2/c1-20-7-3-6(4-8(21-2)10(7)13)11(23(17,18)19)9(5-12)22(14,15)16/h3-4,9,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19)/t9-,11+/m1/s1
InChIKeyAAFVLPFGNUQZQZ-KOLCDFICSA-N
XLogP-0.41
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
CID 132514551
(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
CID 162905725
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
(1R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one
CID 163006112
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826
2,6-dimethoxy-4-[(1R)-1-methoxyethyl]phenol
CID 155387777
4-(1-bromoethyl)-2,6-dimethoxyphenol
CID 134832276
3-ethoxy-2-ethoxycarbonyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 167473675
(2S)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 66513064
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
(2R)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 124634776

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid?
The IUPAC name of (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid (CID 163116555) is (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid.
What is the SMILES notation for (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid?
The canonical SMILES for (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid is COc1cc([C@@H]([C@@H](CO)S(=O)(=O)O)S(=O)(=O)O)cc(OC)c1O.
What is the InChIKey of (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid?
The InChIKey is AAFVLPFGNUQZQZ-KOLCDFICSA-N. The full InChI is InChI=1S/C11H16O10S2/c1-20-7-3-6(4-8(21-2)10(7)13)11(23(17,18)19)9(5-12)22(14,15)16/h3-4,9,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19)/t9-,11+/m1/s1.
What are the key properties of (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid?
(1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid has a molecular weight of 372.37 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-disulfonic acid is sourced from PubChem (CID 163116555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).