2-(2-methylpropoxy)ethyl benzenesulfonate

C12H18O4S — CID 139894281

IUPAC2-(2-methylpropoxy)ethyl benzenesulfonate
SMILESCC(C)COCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O4S/c1-11(2)10-15-8-9-16-17(13,14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyHBBQJGPEFIGCSX-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.06
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl benzenesulfonate

2-(2-methylpropoxy)ethyl benzenesulfonate (PubChem CID 139894281) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl benzenesulfonate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl benzenesulfonate
PubChem CID139894281
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-(2-methylpropoxy)ethyl benzenesulfonate
SMILESCC(C)COCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O4S/c1-11(2)10-15-8-9-16-17(13,14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyHBBQJGPEFIGCSX-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
azane;6-methylheptyl benzenesulfonate
CID 166707110
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
4-propan-2-yloxybutyl benzenesulfonate
CID 139894253
6-methyloctyl benzenesulfonate
CID 139642422
3-methylnonadecyl benzenesulfonate
CID 54191758
2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
4-propoxybutyl benzenesulfonate
CID 139894268
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl benzenesulfonate?
The IUPAC name of 2-(2-methylpropoxy)ethyl benzenesulfonate (CID 139894281) is 2-(2-methylpropoxy)ethyl benzenesulfonate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl benzenesulfonate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl benzenesulfonate is CC(C)COCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl benzenesulfonate?
The InChIKey is HBBQJGPEFIGCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-11(2)10-15-8-9-16-17(13,14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl benzenesulfonate?
2-(2-methylpropoxy)ethyl benzenesulfonate has a molecular weight of 258.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl benzenesulfonate is sourced from PubChem (CID 139894281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).