3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid

C12H26O7S2 — CID 87151605

IUPAC3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
SMILESCCC(C)CC(OC(CC(C)CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H26O7S2/c1-5-9(3)7-11(20(13,14)15)19-12(21(16,17)18)8-10(4)6-2/h9-12H,5-8H2,1-4H3,(H,13,14,15)(H,16,17,18)
InChIKeyDVNSOTPNVPEYTD-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.30
Rot. Bonds10

About 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid

3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid (PubChem CID 87151605) has the molecular formula C12H26O7S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
PubChem CID87151605
Molecular FormulaC12H26O7S2
Molecular Weight346.47 g/mol
Exact Mass346.11
IUPAC Name3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
SMILESCCC(C)CC(OC(CC(C)CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H26O7S2/c1-5-9(3)7-11(20(13,14)15)19-12(21(16,17)18)8-10(4)6-2/h9-12H,5-8H2,1-4H3,(H,13,14,15)(H,16,17,18)
InChIKeyDVNSOTPNVPEYTD-UHFFFAOYSA-N
XLogP2.30
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.30
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-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid?
The IUPAC name of 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid (CID 87151605) is 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid.
What is the SMILES notation for 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid?
The canonical SMILES for 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid is CCC(C)CC(OC(CC(C)CC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid?
The InChIKey is DVNSOTPNVPEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O7S2/c1-5-9(3)7-11(20(13,14)15)19-12(21(16,17)18)8-10(4)6-2/h9-12H,5-8H2,1-4H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid?
3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid has a molecular weight of 346.47 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid is sourced from PubChem (CID 87151605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).