propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate

C16H26O3S — CID 174587587

IUPACpropan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)c(C(C)C)c1C(C)C
InChIInChI=1S/C16H26O3S/c1-10(2)15-13(7)8-9-14(16(15)11(3)4)20(17,18)19-12(5)6/h8-12H,1-7H3
InChIKeySMKIVHFIIVYYAS-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.36
Rot. Bonds5

About propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate

propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate (PubChem CID 174587587) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate
PubChem CID174587587
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Namepropan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)c(C(C)C)c1C(C)C
InChIInChI=1S/C16H26O3S/c1-10(2)15-13(7)8-9-14(16(15)11(3)4)20(17,18)19-12(5)6/h8-12H,1-7H3
InChIKeySMKIVHFIIVYYAS-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate?
The IUPAC name of propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate (CID 174587587) is propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate.
What is the SMILES notation for propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate?
The canonical SMILES for propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C)c(C(C)C)c1C(C)C.
What is the InChIKey of propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate?
The InChIKey is SMKIVHFIIVYYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-10(2)15-13(7)8-9-14(16(15)11(3)4)20(17,18)19-12(5)6/h8-12H,1-7H3.
What are the key properties of propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate?
propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate has a molecular weight of 298.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 174587587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).