2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate

C12H14N2O3S — CID 139915720

IUPAC2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccn[nH]2)cc1
InChIInChI=1S/C12H14N2O3S/c1-10-2-4-12(5-3-10)18(15,16)17-9-7-11-6-8-13-14-11/h2-6,8H,7,9H2,1H3,(H,13,14)
InChIKeyUDKYROZHTKPEQS-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.67
Rot. Bonds5

About 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate

2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 139915720) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate
PubChem CID139915720
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccn[nH]2)cc1
InChIInChI=1S/C12H14N2O3S/c1-10-2-4-12(5-3-10)18(15,16)17-9-7-11-6-8-13-14-11/h2-6,8H,7,9H2,1H3,(H,13,14)
InChIKeyUDKYROZHTKPEQS-UHFFFAOYSA-N
XLogP1.67
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate
CID 171535563
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
CID 59014857
CID 59014857
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate (CID 139915720) is 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccn[nH]2)cc1.
What is the InChIKey of 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is UDKYROZHTKPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-10-2-4-12(5-3-10)18(15,16)17-9-7-11-6-8-13-14-11/h2-6,8H,7,9H2,1H3,(H,13,14).
What are the key properties of 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate?
2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 266.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139915720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).