3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid

C14H19ClO5S — CID 91360469

IUPAC3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(OC1CCCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO5S/c15-12-6-4-11(5-7-12)13(8-10-21(16,17)18)20-14-3-1-2-9-19-14/h4-7,13-14H,1-3,8-10H2,(H,16,17,18)
InChIKeyXNVIQVFJWNOAAC-UHFFFAOYSA-N
MW334.82 g/mol
LogP3.20
Rot. Bonds6

About 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid

3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid (PubChem CID 91360469) has the molecular formula C14H19ClO5S and a molecular weight of 334.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
PubChem CID91360469
Molecular FormulaC14H19ClO5S
Molecular Weight334.82 g/mol
Exact Mass334.06
IUPAC Name3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(OC1CCCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO5S/c15-12-6-4-11(5-7-12)13(8-10-21(16,17)18)20-14-3-1-2-9-19-14/h4-7,13-14H,1-3,8-10H2,(H,16,17,18)
InChIKeyXNVIQVFJWNOAAC-UHFFFAOYSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid (CID 91360469) is 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid is O=S(=O)(O)CCC(OC1CCCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
The InChIKey is XNVIQVFJWNOAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5S/c15-12-6-4-11(5-7-12)13(8-10-21(16,17)18)20-14-3-1-2-9-19-14/h4-7,13-14H,1-3,8-10H2,(H,16,17,18).
What are the key properties of 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid?
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid has a molecular weight of 334.82 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid is sourced from PubChem (CID 91360469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).