3-propan-2-yloxypropane-1-sulfonic acid

C6H14O4S — CID 23033753

IUPAC3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OCCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2)10-4-3-5-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)
InChIKeyMHOKSNQIWAKYOC-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.69
Rot. Bonds5

About 3-propan-2-yloxypropane-1-sulfonic acid

3-propan-2-yloxypropane-1-sulfonic acid (PubChem CID 23033753) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-propan-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-propan-2-yloxypropane-1-sulfonic acid
PubChem CID23033753
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)OCCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2)10-4-3-5-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)
InChIKeyMHOKSNQIWAKYOC-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxypropane-1-sulfonic acid?
The IUPAC name of 3-propan-2-yloxypropane-1-sulfonic acid (CID 23033753) is 3-propan-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-propan-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for 3-propan-2-yloxypropane-1-sulfonic acid is CC(C)OCCCS(=O)(=O)O.
What is the InChIKey of 3-propan-2-yloxypropane-1-sulfonic acid?
The InChIKey is MHOKSNQIWAKYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-6(2)10-4-3-5-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9).
What are the key properties of 3-propan-2-yloxypropane-1-sulfonic acid?
3-propan-2-yloxypropane-1-sulfonic acid has a molecular weight of 182.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 23033753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).