3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate

C17H36O6S2 — CID 89440134

IUPAC3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC(C)C(CC)OS(=O)(=O)CCCCCC
InChIInChI=1S/C17H36O6S2/c1-5-8-10-12-14-24(18,19)22-16(4)17(7-3)23-25(20,21)15-13-11-9-6-2/h16-17H,5-15H2,1-4H3
InChIKeyNBXJMSKKHNYJLL-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.01
Rot. Bonds16

About 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate

3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate (PubChem CID 89440134) has the molecular formula C17H36O6S2 and a molecular weight of 400.60 g/mol. Its IUPAC name is 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate.

Molecular Properties

Compound Name3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
PubChem CID89440134
Molecular FormulaC17H36O6S2
Molecular Weight400.60 g/mol
Exact Mass400.20
IUPAC Name3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC(C)C(CC)OS(=O)(=O)CCCCCC
InChIInChI=1S/C17H36O6S2/c1-5-8-10-12-14-24(18,19)22-16(4)17(7-3)23-25(20,21)15-13-11-9-6-2/h16-17H,5-15H2,1-4H3
InChIKeyNBXJMSKKHNYJLL-UHFFFAOYSA-N
XLogP4.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.01
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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Related Compounds

3-methylbutan-2-yl pentane-1-sulfonate
CID 89438992
3-ethylsulfonyloxynonan-2-yl ethanesulfonate
CID 89440098
dihydroxymethyl heptane-1-sulfonate
CID 175282358
bis(2-methylpentan-3-yl) ethane-1,2-disulfonate
CID 89483317
2-methylpropyl octane-1-sulfonate
CID 174665705
dipropan-2-yl butane-1,4-disulfonate
CID 168868085
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl decane-1-sulfonate
CID 22672297
ethyl dodecane-1-sulfonate
CID 91372072
ethyl nonane-1-sulfonate
CID 152681372
lithium octane-1-sulfonoperoxoate
CID 158949826
octan-2-yl ethanesulfonate
CID 89439714

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate?
The IUPAC name of 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate (CID 89440134) is 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate.
What is the SMILES notation for 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate?
The canonical SMILES for 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate is CCCCCCS(=O)(=O)OC(C)C(CC)OS(=O)(=O)CCCCCC.
What is the InChIKey of 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate?
The InChIKey is NBXJMSKKHNYJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O6S2/c1-5-8-10-12-14-24(18,19)22-16(4)17(7-3)23-25(20,21)15-13-11-9-6-2/h16-17H,5-15H2,1-4H3.
What are the key properties of 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate?
3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate has a molecular weight of 400.60 g/mol, XLogP of 4.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfonyloxypentan-2-yl hexane-1-sulfonate is sourced from PubChem (CID 89440134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).