propan-2-yl 18-methylsulfonyloctadec-9-enoate

C22H42O4S — CID 123849991

IUPACpropan-2-yl 18-methylsulfonyloctadec-9-enoate
SMILESCC(C)OC(=O)CCCCCCCC=CCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C22H42O4S/c1-21(2)26-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-27(3,24)25/h4-5,21H,6-20H2,1-3H3
InChIKeyXLRNNFTYCLJJCU-UHFFFAOYSA-N
MW402.64 g/mol
LogP6.00
Rot. Bonds18

About propan-2-yl 18-methylsulfonyloctadec-9-enoate

propan-2-yl 18-methylsulfonyloctadec-9-enoate (PubChem CID 123849991) has the molecular formula C22H42O4S and a molecular weight of 402.64 g/mol. Its IUPAC name is propan-2-yl 18-methylsulfonyloctadec-9-enoate.

Molecular Properties

Compound Namepropan-2-yl 18-methylsulfonyloctadec-9-enoate
PubChem CID123849991
Molecular FormulaC22H42O4S
Molecular Weight402.64 g/mol
Exact Mass402.28
IUPAC Namepropan-2-yl 18-methylsulfonyloctadec-9-enoate
SMILESCC(C)OC(=O)CCCCCCCC=CCCCCCCCCS(C)(=O)=O
InChIInChI=1S/C22H42O4S/c1-21(2)26-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-27(3,24)25/h4-5,21H,6-20H2,1-3H3
InChIKeyXLRNNFTYCLJJCU-UHFFFAOYSA-N
XLogP6.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 18-methylsulfonyloctadec-9-enoate?
The IUPAC name of propan-2-yl 18-methylsulfonyloctadec-9-enoate (CID 123849991) is propan-2-yl 18-methylsulfonyloctadec-9-enoate.
What is the SMILES notation for propan-2-yl 18-methylsulfonyloctadec-9-enoate?
The canonical SMILES for propan-2-yl 18-methylsulfonyloctadec-9-enoate is CC(C)OC(=O)CCCCCCCC=CCCCCCCCCS(C)(=O)=O.
What is the InChIKey of propan-2-yl 18-methylsulfonyloctadec-9-enoate?
The InChIKey is XLRNNFTYCLJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S/c1-21(2)26-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-27(3,24)25/h4-5,21H,6-20H2,1-3H3.
What are the key properties of propan-2-yl 18-methylsulfonyloctadec-9-enoate?
propan-2-yl 18-methylsulfonyloctadec-9-enoate has a molecular weight of 402.64 g/mol, XLogP of 6.00, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 18-methylsulfonyloctadec-9-enoate is sourced from PubChem (CID 123849991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).