4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate

C10H22O6S2 — CID 18435281

IUPAC4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OCCCCOS(=O)(=O)C(C)C
InChIInChI=1S/C10H22O6S2/c1-9(2)17(11,12)15-7-5-6-8-16-18(13,14)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyKNJJKSHDQOYJIC-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.28
Rot. Bonds9

About 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate

4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate (PubChem CID 18435281) has the molecular formula C10H22O6S2 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate.

Molecular Properties

Compound Name4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate
PubChem CID18435281
Molecular FormulaC10H22O6S2
Molecular Weight302.41 g/mol
Exact Mass302.09
IUPAC Name4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OCCCCOS(=O)(=O)C(C)C
InChIInChI=1S/C10H22O6S2/c1-9(2)17(11,12)15-7-5-6-8-16-18(13,14)10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyKNJJKSHDQOYJIC-UHFFFAOYSA-N
XLogP1.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate?
The IUPAC name of 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate (CID 18435281) is 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate.
What is the SMILES notation for 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate?
The canonical SMILES for 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate is CC(C)S(=O)(=O)OCCCCOS(=O)(=O)C(C)C.
What is the InChIKey of 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate?
The InChIKey is KNJJKSHDQOYJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6S2/c1-9(2)17(11,12)15-7-5-6-8-16-18(13,14)10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate?
4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate has a molecular weight of 302.41 g/mol, XLogP of 1.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyloxybutyl propane-2-sulfonate is sourced from PubChem (CID 18435281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).