heptatriacontan-19-yl methanesulfonate

C38H78O3S — CID 59202246

IUPACheptatriacontan-19-yl methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C38H78O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(41-42(3,39)40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3
InChIKeyOFALNWDFQJABFJ-UHFFFAOYSA-N
MW615.11 g/mol
LogP13.63
Rot. Bonds36

About heptatriacontan-19-yl methanesulfonate

heptatriacontan-19-yl methanesulfonate (PubChem CID 59202246) has the molecular formula C38H78O3S and a molecular weight of 615.11 g/mol. Its IUPAC name is heptatriacontan-19-yl methanesulfonate.

Molecular Properties

Compound Nameheptatriacontan-19-yl methanesulfonate
PubChem CID59202246
Molecular FormulaC38H78O3S
Molecular Weight615.11 g/mol
Exact Mass614.57
IUPAC Nameheptatriacontan-19-yl methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C38H78O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(41-42(3,39)40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3
InChIKeyOFALNWDFQJABFJ-UHFFFAOYSA-N
XLogP13.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.11
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

nonacosan-11-yl methanesulfonate
CID 162497235
1-chloroheptan-2-yl methanesulfonate
CID 13226613
[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
CID 54239775
dipentadecan-8-yl 5-methylsulfonyloxynonanedioate
CID 166055336
methyl (3R)-3-methylsulfonyloxyhexadecanoate
CID 54280116
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
sodium nonadecan-5-yl sulfate
CID 175685922
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
sodium octadecan-5-yl sulfate
CID 172840129
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
1-oxononan-2-yl methanesulfonate
CID 87934201

Frequently Asked Questions

What is the IUPAC name of heptatriacontan-19-yl methanesulfonate?
The IUPAC name of heptatriacontan-19-yl methanesulfonate (CID 59202246) is heptatriacontan-19-yl methanesulfonate.
What is the SMILES notation for heptatriacontan-19-yl methanesulfonate?
The canonical SMILES for heptatriacontan-19-yl methanesulfonate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OS(C)(=O)=O.
What is the InChIKey of heptatriacontan-19-yl methanesulfonate?
The InChIKey is OFALNWDFQJABFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(41-42(3,39)40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3.
What are the key properties of heptatriacontan-19-yl methanesulfonate?
heptatriacontan-19-yl methanesulfonate has a molecular weight of 615.11 g/mol, XLogP of 13.63, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriacontan-19-yl methanesulfonate is sourced from PubChem (CID 59202246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).