4-hydroxy-3-methoxybenzaldehyde;sulfuric acid

C8H12O11S2 — CID 174785740

IUPAC4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
SMILESCOc1cc(C=O)ccc1O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C8H8O3.2H2O4S/c1-11-8-4-6(5-9)2-3-7(8)10;2*1-5(2,3)4/h2-5,10H,1H3;2*(H2,1,2,3,4)
InChIKeyFCKVALPRXILEDA-UHFFFAOYSA-N
MW348.31 g/mol
LogP-0.09
Rot. Bonds2

About 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid

4-hydroxy-3-methoxybenzaldehyde;sulfuric acid (PubChem CID 174785740) has the molecular formula C8H12O11S2 and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid.

Molecular Properties

Compound Name4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
PubChem CID174785740
Molecular FormulaC8H12O11S2
Molecular Weight348.31 g/mol
Exact Mass347.98
IUPAC Name4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
SMILESCOc1cc(C=O)ccc1O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C8H8O3.2H2O4S/c1-11-8-4-6(5-9)2-3-7(8)10;2*1-5(2,3)4/h2-5,10H,1H3;2*(H2,1,2,3,4)
InChIKeyFCKVALPRXILEDA-UHFFFAOYSA-N
XLogP-0.09
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 130345281
CID 130345281
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
furan;4-hydroxy-3-methoxybenzaldehyde
CID 174443799
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
4-hydroxy-3-methylperoxybenzaldehyde
CID 131965744
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid?
The IUPAC name of 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid (CID 174785740) is 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid.
What is the SMILES notation for 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid?
The canonical SMILES for 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid is COc1cc(C=O)ccc1O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid?
The InChIKey is FCKVALPRXILEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.2H2O4S/c1-11-8-4-6(5-9)2-3-7(8)10;2*1-5(2,3)4/h2-5,10H,1H3;2*(H2,1,2,3,4).
What are the key properties of 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid?
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid has a molecular weight of 348.31 g/mol, XLogP of -0.09, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxybenzaldehyde;sulfuric acid is sourced from PubChem (CID 174785740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).