[4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite

C11H15O4S- — CID 88600711

IUPAC[4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite
SMILESCc1cc(CCCO)cc(C)c1OS(=O)[O-]
InChIInChI=1S/C11H16O4S/c1-8-6-10(4-3-5-12)7-9(2)11(8)15-16(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)/p-1
InChIKeyPZZQRMGPOLFOGN-UHFFFAOYSA-M
MW243.30 g/mol
LogP1.40
Rot. Bonds5

About [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite

[4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite (PubChem CID 88600711) has the molecular formula C11H15O4S- and a molecular weight of 243.30 g/mol. Its IUPAC name is [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite.

Molecular Properties

Compound Name[4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite
PubChem CID88600711
Molecular FormulaC11H15O4S-
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name[4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite
SMILESCc1cc(CCCO)cc(C)c1OS(=O)[O-]
InChIInChI=1S/C11H16O4S/c1-8-6-10(4-3-5-12)7-9(2)11(8)15-16(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)/p-1
InChIKeyPZZQRMGPOLFOGN-UHFFFAOYSA-M
XLogP1.40
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite?
The IUPAC name of [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite (CID 88600711) is [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite.
What is the SMILES notation for [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite?
The canonical SMILES for [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite is Cc1cc(CCCO)cc(C)c1OS(=O)[O-].
What is the InChIKey of [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite?
The InChIKey is PZZQRMGPOLFOGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O4S/c1-8-6-10(4-3-5-12)7-9(2)11(8)15-16(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)/p-1.
What are the key properties of [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite?
[4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite has a molecular weight of 243.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxypropyl)-2,6-dimethylphenyl] sulfite is sourced from PubChem (CID 88600711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).