3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid

C16H25NO4S — CID 90876050

IUPAC3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(C=CC2(C)CCCCC2)nc1CCCS(=O)(=O)O
InChIInChI=1S/C16H25NO4S/c1-13-14(7-6-12-22(18,19)20)17-15(21-13)8-11-16(2)9-4-3-5-10-16/h8,11H,3-7,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyLEEDZRBFDPIDGP-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.79
Rot. Bonds6

About 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid

3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid (PubChem CID 90876050) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
PubChem CID90876050
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(C=CC2(C)CCCCC2)nc1CCCS(=O)(=O)O
InChIInChI=1S/C16H25NO4S/c1-13-14(7-6-12-22(18,19)20)17-15(21-13)8-11-16(2)9-4-3-5-10-16/h8,11H,3-7,9-10,12H2,1-2H3,(H,18,19,20)
InChIKeyLEEDZRBFDPIDGP-UHFFFAOYSA-N
XLogP3.79
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid (CID 90876050) is 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid is Cc1oc(C=CC2(C)CCCCC2)nc1CCCS(=O)(=O)O.
What is the InChIKey of 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The InChIKey is LEEDZRBFDPIDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-13-14(7-6-12-22(18,19)20)17-15(21-13)8-11-16(2)9-4-3-5-10-16/h8,11H,3-7,9-10,12H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid has a molecular weight of 327.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90876050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).