2-propan-2-yloxyethyl benzenesulfonate

C11H16O4S — CID 141202169

IUPAC2-propan-2-yloxyethyl benzenesulfonate
SMILESCC(C)OCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O4S/c1-10(2)14-8-9-15-16(12,13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyZTJXDRLIOBYLSO-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.82
Rot. Bonds6

About 2-propan-2-yloxyethyl benzenesulfonate

2-propan-2-yloxyethyl benzenesulfonate (PubChem CID 141202169) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl benzenesulfonate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl benzenesulfonate
PubChem CID141202169
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name2-propan-2-yloxyethyl benzenesulfonate
SMILESCC(C)OCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O4S/c1-10(2)14-8-9-15-16(12,13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyZTJXDRLIOBYLSO-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.82
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

4-propan-2-yloxybutyl benzenesulfonate
CID 139894253
2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
6-methyloctyl benzenesulfonate
CID 139642422
azane;6-methylheptyl benzenesulfonate
CID 166707110
CID 172684660
CID 172684660
2-bromoethyl benzenesulfonate
CID 3253796
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
CID 158743784
CID 158743784
hexadecyl benzenesulfonate
CID 5238354
CID 161209831
CID 161209831
CID 157196428
CID 157196428

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl benzenesulfonate?
The IUPAC name of 2-propan-2-yloxyethyl benzenesulfonate (CID 141202169) is 2-propan-2-yloxyethyl benzenesulfonate.
What is the SMILES notation for 2-propan-2-yloxyethyl benzenesulfonate?
The canonical SMILES for 2-propan-2-yloxyethyl benzenesulfonate is CC(C)OCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-propan-2-yloxyethyl benzenesulfonate?
The InChIKey is ZTJXDRLIOBYLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-10(2)14-8-9-15-16(12,13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl benzenesulfonate?
2-propan-2-yloxyethyl benzenesulfonate has a molecular weight of 244.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl benzenesulfonate is sourced from PubChem (CID 141202169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).