2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid

C10H22O7S2 — CID 87151587

IUPAC2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid
SMILESCCC(C)C(OC(C(C)CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H22O7S2/c1-5-7(3)9(18(11,12)13)17-10(8(4)6-2)19(14,15)16/h7-10H,5-6H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyUOORJFFVKPEVJX-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.52
Rot. Bonds8

About 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid

2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid (PubChem CID 87151587) has the molecular formula C10H22O7S2 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid
PubChem CID87151587
Molecular FormulaC10H22O7S2
Molecular Weight318.41 g/mol
Exact Mass318.08
IUPAC Name2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid
SMILESCCC(C)C(OC(C(C)CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H22O7S2/c1-5-7(3)9(18(11,12)13)17-10(8(4)6-2)19(14,15)16/h7-10H,5-6H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyUOORJFFVKPEVJX-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid?
The IUPAC name of 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid (CID 87151587) is 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid?
The canonical SMILES for 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid is CCC(C)C(OC(C(C)CC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid?
The InChIKey is UOORJFFVKPEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7S2/c1-5-7(3)9(18(11,12)13)17-10(8(4)6-2)19(14,15)16/h7-10H,5-6H2,1-4H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid?
2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid has a molecular weight of 318.41 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1-sulfobutoxy)butane-1-sulfonic acid is sourced from PubChem (CID 87151587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).