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

C15H23NO4S — CID 91103588

IUPAC3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(C=CC2(C)CCCC2)nc1CCCS(=O)(=O)O
InChIInChI=1S/C15H23NO4S/c1-12-13(6-5-11-21(17,18)19)16-14(20-12)7-10-15(2)8-3-4-9-15/h7,10H,3-6,8-9,11H2,1-2H3,(H,17,18,19)
InChIKeyULQKAYAKUMEERZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.40
Rot. Bonds6

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

3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid (PubChem CID 91103588) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
PubChem CID91103588
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(C=CC2(C)CCCC2)nc1CCCS(=O)(=O)O
InChIInChI=1S/C15H23NO4S/c1-12-13(6-5-11-21(17,18)19)16-14(20-12)7-10-15(2)8-3-4-9-15/h7,10H,3-6,8-9,11H2,1-2H3,(H,17,18,19)
InChIKeyULQKAYAKUMEERZ-UHFFFAOYSA-N
XLogP3.40
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.40
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-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid (CID 91103588) is 3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid is Cc1oc(C=CC2(C)CCCC2)nc1CCCS(=O)(=O)O.
What is the InChIKey of 3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The InChIKey is ULQKAYAKUMEERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-13(6-5-11-21(17,18)19)16-14(20-12)7-10-15(2)8-3-4-9-15/h7,10H,3-6,8-9,11H2,1-2H3,(H,17,18,19).
What are the key properties of 3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid?
3-[5-methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid has a molecular weight of 313.42 g/mol, XLogP of 3.40, 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-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).