3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid

C10H16O9S — CID 175056796

IUPAC3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
SMILESCOc1cc(OCC(O)CO)ccc1O.O=S(=O)(O)O
InChIInChI=1S/C10H14O5.H2O4S/c1-14-10-4-8(2-3-9(10)13)15-6-7(12)5-11;1-5(2,3)4/h2-4,7,11-13H,5-6H2,1H3;(H2,1,2,3,4)
InChIKeyYWHWNCURFHTVEA-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.52
Rot. Bonds5

About 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid

3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid (PubChem CID 175056796) has the molecular formula C10H16O9S and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
PubChem CID175056796
Molecular FormulaC10H16O9S
Molecular Weight312.30 g/mol
Exact Mass312.05
IUPAC Name3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
SMILESCOc1cc(OCC(O)CO)ccc1O.O=S(=O)(O)O
InChIInChI=1S/C10H14O5.H2O4S/c1-14-10-4-8(2-3-9(10)13)15-6-7(12)5-11;1-5(2,3)4/h2-4,7,11-13H,5-6H2,1H3;(H2,1,2,3,4)
InChIKeyYWHWNCURFHTVEA-UHFFFAOYSA-N
XLogP-0.52
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
4-ethoxy-2-methoxyphenol
CID 54107015
bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone
CID 86172123
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-4-hydroxy-3-methoxybenzamide
CID 167969333
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
CID 132514551
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
3-(2-amino-5-methoxyphenoxy)propane-1,2-diol
CID 102702275
4-butoxy-2-methoxyphenol
CID 53249740
3-[2-(1-hydroxyethyl)-5-methoxyphenoxy]propane-1,2-diol
CID 82850808
3-(4-amino-2-methoxyphenoxy)propane-1,2-diol
CID 82842415
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid (CID 175056796) is 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid is COc1cc(OCC(O)CO)ccc1O.O=S(=O)(O)O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid?
The InChIKey is YWHWNCURFHTVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.H2O4S/c1-14-10-4-8(2-3-9(10)13)15-6-7(12)5-11;1-5(2,3)4/h2-4,7,11-13H,5-6H2,1H3;(H2,1,2,3,4).
What are the key properties of 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid?
3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid has a molecular weight of 312.30 g/mol, XLogP of -0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid is sourced from PubChem (CID 175056796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).