3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid

C10H22O7S2 — CID 87151446

IUPAC3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid
SMILESCCC(OC(CC)C(C)S(=O)(=O)O)C(C)S(=O)(=O)O
InChIInChI=1S/C10H22O7S2/c1-5-9(7(3)18(11,12)13)17-10(6-2)8(4)19(14,15)16/h7-10H,5-6H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyPPPZIRBWWVOCAE-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.11
Rot. Bonds8

About 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid

3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid (PubChem CID 87151446) has the molecular formula C10H22O7S2 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid.

Molecular Properties

Compound Name3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid
PubChem CID87151446
Molecular FormulaC10H22O7S2
Molecular Weight318.41 g/mol
Exact Mass318.08
IUPAC Name3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid
SMILESCCC(OC(CC)C(C)S(=O)(=O)O)C(C)S(=O)(=O)O
InChIInChI=1S/C10H22O7S2/c1-5-9(7(3)18(11,12)13)17-10(6-2)8(4)19(14,15)16/h7-10H,5-6H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyPPPZIRBWWVOCAE-UHFFFAOYSA-N
XLogP1.11
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid?
The IUPAC name of 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid (CID 87151446) is 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid.
What is the SMILES notation for 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid?
The canonical SMILES for 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid is CCC(OC(CC)C(C)S(=O)(=O)O)C(C)S(=O)(=O)O.
What is the InChIKey of 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid?
The InChIKey is PPPZIRBWWVOCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7S2/c1-5-9(7(3)18(11,12)13)17-10(6-2)8(4)19(14,15)16/h7-10H,5-6H2,1-4H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid?
3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid has a molecular weight of 318.41 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfopentan-3-yloxy)pentane-2-sulfonic acid is sourced from PubChem (CID 87151446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).