pentadecyl pentyl sulfite

C20H42O3S — CID 6421054

IUPACpentadecyl pentyl sulfite
SMILESCCCCCCCCCCCCCCCOS(=O)OCCCCC
InChIInChI=1S/C20H42O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23-24(21)22-19-17-6-4-2/h3-20H2,1-2H3
InChIKeyLPLKYFRPDNIOEL-UHFFFAOYSA-N
MW362.62 g/mol
LogP6.88
Rot. Bonds20

About pentadecyl pentyl sulfite

pentadecyl pentyl sulfite (PubChem CID 6421054) has the molecular formula C20H42O3S and a molecular weight of 362.62 g/mol. Its IUPAC name is pentadecyl pentyl sulfite.

Molecular Properties

Compound Namepentadecyl pentyl sulfite
PubChem CID6421054
Molecular FormulaC20H42O3S
Molecular Weight362.62 g/mol
Exact Mass362.29
IUPAC Namepentadecyl pentyl sulfite
SMILESCCCCCCCCCCCCCCCOS(=O)OCCCCC
InChIInChI=1S/C20H42O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23-24(21)22-19-17-6-4-2/h3-20H2,1-2H3
InChIKeyLPLKYFRPDNIOEL-UHFFFAOYSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.62
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentadecyl pentyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl undecyl sulfite
CID 6421050
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 pentadecyl pentyl sulfite?
The IUPAC name of pentadecyl pentyl sulfite (CID 6421054) is pentadecyl pentyl sulfite.
What is the SMILES notation for pentadecyl pentyl sulfite?
The canonical SMILES for pentadecyl pentyl sulfite is CCCCCCCCCCCCCCCOS(=O)OCCCCC.
What is the InChIKey of pentadecyl pentyl sulfite?
The InChIKey is LPLKYFRPDNIOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23-24(21)22-19-17-6-4-2/h3-20H2,1-2H3.
What are the key properties of pentadecyl pentyl sulfite?
pentadecyl pentyl sulfite has a molecular weight of 362.62 g/mol, XLogP of 6.88, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl pentyl sulfite is sourced from PubChem (CID 6421054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).