4-propan-2-yloxybutyl benzenesulfonate

C13H20O4S — CID 139894253

IUPAC4-propan-2-yloxybutyl benzenesulfonate
SMILESCC(C)OCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-12(2)16-10-6-7-11-17-18(14,15)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyKVBJEKKFQMCXHC-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.60
Rot. Bonds8

About 4-propan-2-yloxybutyl benzenesulfonate

4-propan-2-yloxybutyl benzenesulfonate (PubChem CID 139894253) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-propan-2-yloxybutyl benzenesulfonate.

Molecular Properties

Compound Name4-propan-2-yloxybutyl benzenesulfonate
PubChem CID139894253
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name4-propan-2-yloxybutyl benzenesulfonate
SMILESCC(C)OCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20O4S/c1-12(2)16-10-6-7-11-17-18(14,15)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyKVBJEKKFQMCXHC-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.60
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

Ethyl benzenesulfonate
CID 10585
Propyl benzenesulfonate
CID 220447
Butyl benzenesulfonate
CID 6642
Isopropyl benzenesulfonate
CID 12441430
Isobutyl benzenesulfonate
CID 6365182
2-Methoxybutyl P-toluenesulfonate
CID 5240407
Benzenesulfinic acid isopropyl ester
CID 555960
Ethyl benzenesulfinate
CID 6421224
2-Methoxyethyl benzenesulfonate
CID 11195284
Vinylbenzene sulfonate
CID 12276871
Cyclopentyl benzenesulfonate
CID 19042331
Octyl benzenesulfonate
CID 19431834

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxybutyl benzenesulfonate?
The IUPAC name of 4-propan-2-yloxybutyl benzenesulfonate (CID 139894253) is 4-propan-2-yloxybutyl benzenesulfonate.
What is the SMILES notation for 4-propan-2-yloxybutyl benzenesulfonate?
The canonical SMILES for 4-propan-2-yloxybutyl benzenesulfonate is CC(C)OCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-propan-2-yloxybutyl benzenesulfonate?
The InChIKey is KVBJEKKFQMCXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-12(2)16-10-6-7-11-17-18(14,15)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 4-propan-2-yloxybutyl benzenesulfonate?
4-propan-2-yloxybutyl benzenesulfonate has a molecular weight of 272.37 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxybutyl benzenesulfonate is sourced from PubChem (CID 139894253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).