pentyl undecyl sulfite

C16H34O3S — CID 6421050

IUPACpentyl undecyl sulfite
SMILESCCCCCCCCCCCOS(=O)OCCCCC
InChIInChI=1S/C16H34O3S/c1-3-5-7-8-9-10-11-12-14-16-19-20(17)18-15-13-6-4-2/h3-16H2,1-2H3
InChIKeyJHVHKAQTMAOBFC-UHFFFAOYSA-N
MW306.51 g/mol
LogP5.32
Rot. Bonds16

About pentyl undecyl sulfite

pentyl undecyl sulfite (PubChem CID 6421050) has the molecular formula C16H34O3S and a molecular weight of 306.51 g/mol. Its IUPAC name is pentyl undecyl sulfite.

Molecular Properties

Compound Namepentyl undecyl sulfite
PubChem CID6421050
Molecular FormulaC16H34O3S
Molecular Weight306.51 g/mol
Exact Mass306.22
IUPAC Namepentyl undecyl sulfite
SMILESCCCCCCCCCCCOS(=O)OCCCCC
InChIInChI=1S/C16H34O3S/c1-3-5-7-8-9-10-11-12-14-16-19-20(17)18-15-13-6-4-2/h3-16H2,1-2H3
InChIKeyJHVHKAQTMAOBFC-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 55.32
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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Related Compounds

pentadecyl pentyl sulfite
CID 6421054
butyl tetradecyl sulfite
CID 6420804
butyl pentyl sulfite
CID 6420768
ethyl hexyl sulfite
CID 87282770
chloro octyl sulfite
CID 19822778
decyl prop-2-ynyl sulfite
CID 98531560
nonadecyl hydrogen sulfite
CID 57310669
heptadecyl hydrogen sulfite
CID 57062838
(4-methoxy-2-methylbutyl) undecyl sulfite
CID 6421838
methane;octyl sulfite
CID 159287523
lithium;dodecyl sulfite;hydride
CID 174417370
potassium;hydride;octyl sulfite
CID 174439661

Frequently Asked Questions

What is the IUPAC name of pentyl undecyl sulfite?
The IUPAC name of pentyl undecyl sulfite (CID 6421050) is pentyl undecyl sulfite.
What is the SMILES notation for pentyl undecyl sulfite?
The canonical SMILES for pentyl undecyl sulfite is CCCCCCCCCCCOS(=O)OCCCCC.
What is the InChIKey of pentyl undecyl sulfite?
The InChIKey is JHVHKAQTMAOBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S/c1-3-5-7-8-9-10-11-12-14-16-19-20(17)18-15-13-6-4-2/h3-16H2,1-2H3.
What are the key properties of pentyl undecyl sulfite?
pentyl undecyl sulfite has a molecular weight of 306.51 g/mol, XLogP of 5.32, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl undecyl sulfite is sourced from PubChem (CID 6421050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).