propan-2-yl 4-methylbenzenesulfonate

C10H14O3S — CID 598985

IUPACpropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)cc1
InChIInChI=1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKeySDQCGKJCBWXRMK-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.11
Rot. Bonds3

About propan-2-yl 4-methylbenzenesulfonate

propan-2-yl 4-methylbenzenesulfonate (PubChem CID 598985) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 4-methylbenzenesulfonate
PubChem CID598985
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Namepropan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)cc1
InChIInChI=1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKeySDQCGKJCBWXRMK-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.11
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-methylbenzenesulfonate?
The IUPAC name of propan-2-yl 4-methylbenzenesulfonate (CID 598985) is propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is SDQCGKJCBWXRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3.
What are the key properties of propan-2-yl 4-methylbenzenesulfonate?
propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 214.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 598985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).