3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite

C10H12O4S — CID 91592911

IUPAC3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite
SMILESO=S(O)OCC1COc2ccccc2C1
InChIInChI=1S/C10H12O4S/c11-15(12)14-7-8-5-9-3-1-2-4-10(9)13-6-8/h1-4,8H,5-7H2,(H,11,12)
InChIKeyOKPVSJNKBPGSJD-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.39
Rot. Bonds3

About 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite

3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite (PubChem CID 91592911) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite
PubChem CID91592911
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite
SMILESO=S(O)OCC1COc2ccccc2C1
InChIInChI=1S/C10H12O4S/c11-15(12)14-7-8-5-9-3-1-2-4-10(9)13-6-8/h1-4,8H,5-7H2,(H,11,12)
InChIKeyOKPVSJNKBPGSJD-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
2-(3,4-dihydro-2H-chromen-3-yl)acetaldehyde
CID 142734505
3,4-dihydro-2H-chromen-3-ylmethylhydrazine
CID 63589103
2-methoxyethyl 2-(3,4-dihydro-2H-chromen-3-yl)acetate
CID 142636437
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
10-(3,4-dihydro-2H-chromen-3-yl)decanoic acid
CID 150575494
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
3-amino-1-[3-(3,4-dihydro-2H-chromen-3-ylmethoxy)phenyl]propan-1-ol
CID 123956343
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
1-[6-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridinyl]ethanone
CID 97142947
3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid
CID 15027459
3-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridine
CID 72893239

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite?
The IUPAC name of 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite (CID 91592911) is 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite.
What is the SMILES notation for 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite?
The canonical SMILES for 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite is O=S(O)OCC1COc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite?
The InChIKey is OKPVSJNKBPGSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c11-15(12)14-7-8-5-9-3-1-2-4-10(9)13-6-8/h1-4,8H,5-7H2,(H,11,12).
What are the key properties of 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite?
3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite has a molecular weight of 228.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-3-ylmethyl hydrogen sulfite is sourced from PubChem (CID 91592911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).