hexyl 4-methylpentyl sulfite

C12H26O3S — CID 6421370

IUPAChexyl 4-methylpentyl sulfite
SMILESCCCCCCOS(=O)OCCCC(C)C
InChIInChI=1S/C12H26O3S/c1-4-5-6-7-10-14-16(13)15-11-8-9-12(2)3/h12H,4-11H2,1-3H3
InChIKeyQGKGTMMRNURMTG-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.61
Rot. Bonds11

About hexyl 4-methylpentyl sulfite

hexyl 4-methylpentyl sulfite (PubChem CID 6421370) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is hexyl 4-methylpentyl sulfite.

Molecular Properties

Compound Namehexyl 4-methylpentyl sulfite
PubChem CID6421370
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Namehexyl 4-methylpentyl sulfite
SMILESCCCCCCOS(=O)OCCCC(C)C
InChIInChI=1S/C12H26O3S/c1-4-5-6-7-10-14-16(13)15-11-8-9-12(2)3/h12H,4-11H2,1-3H3
InChIKeyQGKGTMMRNURMTG-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.61
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 hexyl 4-methylpentyl sulfite?
The IUPAC name of hexyl 4-methylpentyl sulfite (CID 6421370) is hexyl 4-methylpentyl sulfite.
What is the SMILES notation for hexyl 4-methylpentyl sulfite?
The canonical SMILES for hexyl 4-methylpentyl sulfite is CCCCCCOS(=O)OCCCC(C)C.
What is the InChIKey of hexyl 4-methylpentyl sulfite?
The InChIKey is QGKGTMMRNURMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-4-5-6-7-10-14-16(13)15-11-8-9-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of hexyl 4-methylpentyl sulfite?
hexyl 4-methylpentyl sulfite has a molecular weight of 250.40 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methylpentyl sulfite is sourced from PubChem (CID 6421370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).