propan-2-yl hexane-1-sulfonate

C9H20O3S — CID 11183397

IUPACpropan-2-yl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC(C)C
InChIInChI=1S/C9H20O3S/c1-4-5-6-7-8-13(10,11)12-9(2)3/h9H,4-8H2,1-3H3
InChIKeyVKIGMRJDPYOXGG-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.32
Rot. Bonds7

About propan-2-yl hexane-1-sulfonate

propan-2-yl hexane-1-sulfonate (PubChem CID 11183397) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is propan-2-yl hexane-1-sulfonate.

Molecular Properties

Compound Namepropan-2-yl hexane-1-sulfonate
PubChem CID11183397
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Namepropan-2-yl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OC(C)C
InChIInChI=1S/C9H20O3S/c1-4-5-6-7-8-13(10,11)12-9(2)3/h9H,4-8H2,1-3H3
InChIKeyVKIGMRJDPYOXGG-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl hexane-1-sulfonate?
The IUPAC name of propan-2-yl hexane-1-sulfonate (CID 11183397) is propan-2-yl hexane-1-sulfonate.
What is the SMILES notation for propan-2-yl hexane-1-sulfonate?
The canonical SMILES for propan-2-yl hexane-1-sulfonate is CCCCCCS(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl hexane-1-sulfonate?
The InChIKey is VKIGMRJDPYOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-4-5-6-7-8-13(10,11)12-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of propan-2-yl hexane-1-sulfonate?
propan-2-yl hexane-1-sulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl hexane-1-sulfonate is sourced from PubChem (CID 11183397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).