propyl 3-(dimethylamino)-4-methylbenzenesulfonate

C12H19NO3S — CID 174903309

IUPACpropyl 3-(dimethylamino)-4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)c(N(C)C)c1
InChIInChI=1S/C12H19NO3S/c1-5-8-16-17(14,15)11-7-6-10(2)12(9-11)13(3)4/h6-7,9H,5,8H2,1-4H3
InChIKeyOHLXQHXVBDHILY-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.18
Rot. Bonds5

About propyl 3-(dimethylamino)-4-methylbenzenesulfonate

propyl 3-(dimethylamino)-4-methylbenzenesulfonate (PubChem CID 174903309) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is propyl 3-(dimethylamino)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namepropyl 3-(dimethylamino)-4-methylbenzenesulfonate
PubChem CID174903309
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Namepropyl 3-(dimethylamino)-4-methylbenzenesulfonate
SMILESCCCOS(=O)(=O)c1ccc(C)c(N(C)C)c1
InChIInChI=1S/C12H19NO3S/c1-5-8-16-17(14,15)11-7-6-10(2)12(9-11)13(3)4/h6-7,9H,5,8H2,1-4H3
InChIKeyOHLXQHXVBDHILY-UHFFFAOYSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propyl 3-(dimethylamino)-4-methylbenzenesulfonate?
The IUPAC name of propyl 3-(dimethylamino)-4-methylbenzenesulfonate (CID 174903309) is propyl 3-(dimethylamino)-4-methylbenzenesulfonate.
What is the SMILES notation for propyl 3-(dimethylamino)-4-methylbenzenesulfonate?
The canonical SMILES for propyl 3-(dimethylamino)-4-methylbenzenesulfonate is CCCOS(=O)(=O)c1ccc(C)c(N(C)C)c1.
What is the InChIKey of propyl 3-(dimethylamino)-4-methylbenzenesulfonate?
The InChIKey is OHLXQHXVBDHILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-5-8-16-17(14,15)11-7-6-10(2)12(9-11)13(3)4/h6-7,9H,5,8H2,1-4H3.
What are the key properties of propyl 3-(dimethylamino)-4-methylbenzenesulfonate?
propyl 3-(dimethylamino)-4-methylbenzenesulfonate has a molecular weight of 257.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(dimethylamino)-4-methylbenzenesulfonate is sourced from PubChem (CID 174903309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).