3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid

C10H22O7S2 — CID 87151588

IUPAC3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)COCC(C)CCS(=O)(=O)O
InChIInChI=1S/C10H22O7S2/c1-9(3-5-18(11,12)13)7-17-8-10(2)4-6-19(14,15)16/h9-10H,3-8H2,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyMLILDPIZOWHKFR-UHFFFAOYSA-N
MW318.41 g/mol
LogP0.83
Rot. Bonds10

About 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid

3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid (PubChem CID 87151588) has the molecular formula C10H22O7S2 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid
PubChem CID87151588
Molecular FormulaC10H22O7S2
Molecular Weight318.41 g/mol
Exact Mass318.08
IUPAC Name3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)COCC(C)CCS(=O)(=O)O
InChIInChI=1S/C10H22O7S2/c1-9(3-5-18(11,12)13)7-17-8-10(2)4-6-19(14,15)16/h9-10H,3-8H2,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyMLILDPIZOWHKFR-UHFFFAOYSA-N
XLogP0.83
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.83
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-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid?
The IUPAC name of 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid (CID 87151588) is 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid.
What is the SMILES notation for 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid?
The canonical SMILES for 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid is CC(CCS(=O)(=O)O)COCC(C)CCS(=O)(=O)O.
What is the InChIKey of 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid?
The InChIKey is MLILDPIZOWHKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7S2/c1-9(3-5-18(11,12)13)7-17-8-10(2)4-6-19(14,15)16/h9-10H,3-8H2,1-2H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid?
3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid has a molecular weight of 318.41 g/mol, XLogP of 0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-4-sulfobutoxy)butane-1-sulfonic acid is sourced from PubChem (CID 87151588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).