(2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate

C18H22O3S — CID 11771530

IUPAC(2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H22O3S/c1-15-9-11-17(12-10-15)22(19,20)21-14-18(2,3)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyYQMBSVLWCAKALN-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.97
Rot. Bonds6

About (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate

(2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate (PubChem CID 11771530) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate
PubChem CID11771530
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name(2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H22O3S/c1-15-9-11-17(12-10-15)22(19,20)21-14-18(2,3)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyYQMBSVLWCAKALN-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.97
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 (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate (CID 11771530) is (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)Cc2ccccc2)cc1.
What is the InChIKey of (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate?
The InChIKey is YQMBSVLWCAKALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-15-9-11-17(12-10-15)22(19,20)21-14-18(2,3)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate?
(2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate has a molecular weight of 318.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-phenylpropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11771530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).