nonacosan-11-yl methanesulfonate

C30H62O3S — CID 162497235

IUPACnonacosan-11-yl methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C30H62O3S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-30(33-34(3,31)32)28-26-24-22-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeyNMOJTPIXNXZEMW-UHFFFAOYSA-N
MW502.89 g/mol
LogP10.51
Rot. Bonds28

About nonacosan-11-yl methanesulfonate

nonacosan-11-yl methanesulfonate (PubChem CID 162497235) has the molecular formula C30H62O3S and a molecular weight of 502.89 g/mol. Its IUPAC name is nonacosan-11-yl methanesulfonate.

Molecular Properties

Compound Namenonacosan-11-yl methanesulfonate
PubChem CID162497235
Molecular FormulaC30H62O3S
Molecular Weight502.89 g/mol
Exact Mass502.44
IUPAC Namenonacosan-11-yl methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C30H62O3S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-30(33-34(3,31)32)28-26-24-22-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeyNMOJTPIXNXZEMW-UHFFFAOYSA-N
XLogP10.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 510.51
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

heptatriacontan-19-yl methanesulfonate
CID 59202246
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 nonacosan-11-yl methanesulfonate?
The IUPAC name of nonacosan-11-yl methanesulfonate (CID 162497235) is nonacosan-11-yl methanesulfonate.
What is the SMILES notation for nonacosan-11-yl methanesulfonate?
The canonical SMILES for nonacosan-11-yl methanesulfonate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)OS(C)(=O)=O.
What is the InChIKey of nonacosan-11-yl methanesulfonate?
The InChIKey is NMOJTPIXNXZEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O3S/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-30(33-34(3,31)32)28-26-24-22-13-11-9-7-5-2/h30H,4-29H2,1-3H3.
What are the key properties of nonacosan-11-yl methanesulfonate?
nonacosan-11-yl methanesulfonate has a molecular weight of 502.89 g/mol, XLogP of 10.51, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosan-11-yl methanesulfonate is sourced from PubChem (CID 162497235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).