disodium;2-hexan-2-yloxypropane-1-sulfonate

C9H18Na2O4S — CID 58108514

IUPACdisodium;2-hexan-2-yloxypropane-1-sulfonate
SMILES[CH2-]C(CS(=O)(=O)[O-])OC(C)CCCC.[Na+].[Na+]
InChIInChI=1S/C9H19O4S.2Na/c1-4-5-6-8(2)13-9(3)7-14(10,11)12;;/h8-9H,3-7H2,1-2H3,(H,10,11,12);;/q-1;2*+1/p-1
InChIKeyHFENCKJILGPNBF-UHFFFAOYSA-M
MW268.29 g/mol
LogP-4.66
Rot. Bonds7

About disodium;2-hexan-2-yloxypropane-1-sulfonate

disodium;2-hexan-2-yloxypropane-1-sulfonate (PubChem CID 58108514) has the molecular formula C9H18Na2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is disodium;2-hexan-2-yloxypropane-1-sulfonate.

Molecular Properties

Compound Namedisodium;2-hexan-2-yloxypropane-1-sulfonate
PubChem CID58108514
Molecular FormulaC9H18Na2O4S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Namedisodium;2-hexan-2-yloxypropane-1-sulfonate
SMILES[CH2-]C(CS(=O)(=O)[O-])OC(C)CCCC.[Na+].[Na+]
InChIInChI=1S/C9H19O4S.2Na/c1-4-5-6-8(2)13-9(3)7-14(10,11)12;;/h8-9H,3-7H2,1-2H3,(H,10,11,12);;/q-1;2*+1/p-1
InChIKeyHFENCKJILGPNBF-UHFFFAOYSA-M
XLogP-4.66
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-4.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-hexan-2-yloxypropane-1-sulfonate?
The IUPAC name of disodium;2-hexan-2-yloxypropane-1-sulfonate (CID 58108514) is disodium;2-hexan-2-yloxypropane-1-sulfonate.
What is the SMILES notation for disodium;2-hexan-2-yloxypropane-1-sulfonate?
The canonical SMILES for disodium;2-hexan-2-yloxypropane-1-sulfonate is [CH2-]C(CS(=O)(=O)[O-])OC(C)CCCC.[Na+].[Na+].
What is the InChIKey of disodium;2-hexan-2-yloxypropane-1-sulfonate?
The InChIKey is HFENCKJILGPNBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19O4S.2Na/c1-4-5-6-8(2)13-9(3)7-14(10,11)12;;/h8-9H,3-7H2,1-2H3,(H,10,11,12);;/q-1;2*+1/p-1.
What are the key properties of disodium;2-hexan-2-yloxypropane-1-sulfonate?
disodium;2-hexan-2-yloxypropane-1-sulfonate has a molecular weight of 268.29 g/mol, XLogP of -4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hexan-2-yloxypropane-1-sulfonate is sourced from PubChem (CID 58108514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).