3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid

C12H18FNO4S — CID 142666390

IUPAC3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(/C=C/CCCF)nc1CCCS(=O)(=O)O
InChIInChI=1S/C12H18FNO4S/c1-10-11(6-5-9-19(15,16)17)14-12(18-10)7-3-2-4-8-13/h3,7H,2,4-6,8-9H2,1H3,(H,15,16,17)/b7-3+
InChIKeyALPDEMOBOPVPAB-XVNBXDOJSA-N
MW291.34 g/mol
LogP2.57
Rot. Bonds8

About 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid

3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid (PubChem CID 142666390) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
PubChem CID142666390
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
SMILESCc1oc(/C=C/CCCF)nc1CCCS(=O)(=O)O
InChIInChI=1S/C12H18FNO4S/c1-10-11(6-5-9-19(15,16)17)14-12(18-10)7-3-2-4-8-13/h3,7H,2,4-6,8-9H2,1H3,(H,15,16,17)/b7-3+
InChIKeyALPDEMOBOPVPAB-XVNBXDOJSA-N
XLogP2.57
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 87677623
2-[2-(5-Fluoropent-1-enyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 90945961
2-[5-Methyl-2-(trans-1-penten-1-yl)oxazol-4-yl]ethyl methanesulfonate
CID 86594852
2-[2-[(E)-hept-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 87676070
2-[2-[(E)-3-methoxyprop-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 87678052
3-[2-(4,4-Dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
CID 90742350
2-(5-Methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethyl methanesulfonate
CID 90766664
3-[5-Methyl-2-[2-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
CID 90876050
2-[2-(3-Methoxyprop-1-enyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 90887891
3-[2-(5-Tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
CID 90990063
3-[5-Methyl-2-[2-(1-methylcyclopentyl)ethenyl]-1,3-oxazol-4-yl]propane-1-sulfonic acid
CID 91103588
3-[2-(3,3-Dimethylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid
CID 91201112

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid (CID 142666390) is 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid is Cc1oc(/C=C/CCCF)nc1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
The InChIKey is ALPDEMOBOPVPAB-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-10-11(6-5-9-19(15,16)17)14-12(18-10)7-3-2-4-8-13/h3,7H,2,4-6,8-9H2,1H3,(H,15,16,17)/b7-3+.
What are the key properties of 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid?
3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid has a molecular weight of 291.34 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-5-fluoropent-1-enyl]-5-methyl-1,3-oxazol-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 142666390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).