[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate

C23H32N2O6S2 — CID 54270701

IUPAC[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C
InChIInChI=1S/C23H32N2O6S2/c1-9-33(29,30)31-23-19(12-24-25(23)13-14(2)3)22(26)18-10-11-20(32(8,27)28)21(17(18)7)16(6)15(4)5/h10-12,14H,9,13H2,1-8H3
InChIKeyRJXBVPBUAZDKFK-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.02
Rot. Bonds9

About [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate (PubChem CID 54270701) has the molecular formula C23H32N2O6S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
PubChem CID54270701
Molecular FormulaC23H32N2O6S2
Molecular Weight496.65 g/mol
Exact Mass496.17
IUPAC Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C
InChIInChI=1S/C23H32N2O6S2/c1-9-33(29,30)31-23-19(12-24-25(23)13-14(2)3)22(26)18-10-11-20(32(8,27)28)21(17(18)7)16(6)15(4)5/h10-12,14H,9,13H2,1-8H3
InChIKeyRJXBVPBUAZDKFK-UHFFFAOYSA-N
XLogP4.02
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate?
The IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate (CID 54270701) is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate.
What is the SMILES notation for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate?
The canonical SMILES for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate is CCS(=O)(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)cnn1CC(C)C.
What is the InChIKey of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate?
The InChIKey is RJXBVPBUAZDKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S2/c1-9-33(29,30)31-23-19(12-24-25(23)13-14(2)3)22(26)18-10-11-20(32(8,27)28)21(17(18)7)16(6)15(4)5/h10-12,14H,9,13H2,1-8H3.
What are the key properties of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate?
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate has a molecular weight of 496.65 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate is sourced from PubChem (CID 54270701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).