3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid

C8H18O7S2 — CID 87151514

IUPAC3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)OC(C)CCS(=O)(=O)O
InChIInChI=1S/C8H18O7S2/c1-7(3-5-16(9,10)11)15-8(2)4-6-17(12,13)14/h7-8H,3-6H2,1-2H3,(H,9,10,11)(H,12,13,14)
InChIKeyZZNYDLUJHKSOCU-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.34
Rot. Bonds8

About 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid

3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid (PubChem CID 87151514) has the molecular formula C8H18O7S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
PubChem CID87151514
Molecular FormulaC8H18O7S2
Molecular Weight290.36 g/mol
Exact Mass290.05
IUPAC Name3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
SMILESCC(CCS(=O)(=O)O)OC(C)CCS(=O)(=O)O
InChIInChI=1S/C8H18O7S2/c1-7(3-5-16(9,10)11)15-8(2)4-6-17(12,13)14/h7-8H,3-6H2,1-2H3,(H,9,10,11)(H,12,13,14)
InChIKeyZZNYDLUJHKSOCU-UHFFFAOYSA-N
XLogP0.34
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.34
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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Related Compounds

3-ethoxybutane-1-sulfonic acid
CID 89375212
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
CID 87787087
CID 87787087
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(6-fluorohexoxy)butane-1-sulfonic acid
CID 101285306
3-(4-fluorophenoxy)butane-1-sulfonic acid
CID 54260380
3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
CID 123492178
3-methylhexane-1,6-disulfonic acid
CID 172692648
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
pentane-1,3,5-trisulfonic acid
CID 89390936
3,5-dihydroxy-4,4-dimethylhexane-1-sulfonic acid
CID 141160981
(3R)-3-[(2R)-4-hydroxybutan-2-yl]oxybutan-1-ol
CID 56841193

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid?
The IUPAC name of 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid (CID 87151514) is 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid.
What is the SMILES notation for 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid?
The canonical SMILES for 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid is CC(CCS(=O)(=O)O)OC(C)CCS(=O)(=O)O.
What is the InChIKey of 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid?
The InChIKey is ZZNYDLUJHKSOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O7S2/c1-7(3-5-16(9,10)11)15-8(2)4-6-17(12,13)14/h7-8H,3-6H2,1-2H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid?
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid has a molecular weight of 290.36 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid is sourced from PubChem (CID 87151514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).