dihexyl sulfite

C12H26O3S — CID 14747177

IUPACdihexyl sulfite
SMILESCCCCCCOS(=O)OCCCCCC
InChIInChI=1S/C12H26O3S/c1-3-5-7-9-11-14-16(13)15-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyBXVQCOZKKYBAQR-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.76
Rot. Bonds12

About dihexyl sulfite

dihexyl sulfite (PubChem CID 14747177) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is dihexyl sulfite.

Molecular Properties

Compound Namedihexyl sulfite
PubChem CID14747177
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Namedihexyl sulfite
SMILESCCCCCCOS(=O)OCCCCCC
InChIInChI=1S/C12H26O3S/c1-3-5-7-9-11-14-16(13)15-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyBXVQCOZKKYBAQR-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihexyl sulfite?
The IUPAC name of dihexyl sulfite (CID 14747177) is dihexyl sulfite.
What is the SMILES notation for dihexyl sulfite?
The canonical SMILES for dihexyl sulfite is CCCCCCOS(=O)OCCCCCC.
What is the InChIKey of dihexyl sulfite?
The InChIKey is BXVQCOZKKYBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-3-5-7-9-11-14-16(13)15-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of dihexyl sulfite?
dihexyl sulfite has a molecular weight of 250.40 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl sulfite is sourced from PubChem (CID 14747177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).