Benzenesulfonic acid, 4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methyl-
Basic information
- CAS
63217-34-5- Standard SMILES
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1- InChIKey
IJPINFRYORWJOE-UHFFFAOYSA-N- Molecular formula
- C27H44N2O4S
- Average molar mass
- 492.7 g/mol
- Monoisotopic mass
- 492.30217906
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methyl-
- IUPAC
- 4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3-methylbenzenesulfonic acid
- English name
- 4-[(3-Heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol)-1-yl]-3-methylbenzenesulfonic acid
- Molecular formula
- C27H44N2O4S
- Molecular weight
- 492.71
Names & synonyms
63217-34-5Benzenesulfonic acid, 4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methyl-DTXSID1069792Benzenesulfonic acid, 3-methyl-4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-RefChem:564447DTXCID30437884-(3-heptadecyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)-3-methylbenzenesulfonic acidIJPINFRYORWJOE-UHFFFAOYSA-N4-(3-heptadecyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-3-methylbenzene-1-sulfonic acid4-[(3-Heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol)-1-yl]-3-methylbenzenesulfonic acid
Database identifiers
- CAS
63217-34-5- PubChem CID
- 113153
- DTXSID
DTXSID1069792- Nikkaji
- J429.552H
Properties
Computed structural properties
- XLogP
- 8.8
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 18
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 717
Physicochemical properties
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- -0.48 · -0.48±0.50(Predicted)
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methyl- (63217-34-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methyl-: INACTIVE
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Related reactions
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Compound notes
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