3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid

C23H32O5S — CID 59749649

IUPAC3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid
SMILESCCC(CC(C)c1ccc(COCCCS(=O)(=O)O)cc1)c1ccc(CO)cc1
InChIInChI=1S/C23H32O5S/c1-3-21(23-11-5-19(16-24)6-12-23)15-18(2)22-9-7-20(8-10-22)17-28-13-4-14-29(25,26)27/h5-12,18,21,24H,3-4,13-17H2,1-2H3,(H,25,26,27)
InChIKeyKCIADHJNQVFUJX-UHFFFAOYSA-N
MW420.57 g/mol
LogP4.66
Rot. Bonds12

About 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid

3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid (PubChem CID 59749649) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid
PubChem CID59749649
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid
SMILESCCC(CC(C)c1ccc(COCCCS(=O)(=O)O)cc1)c1ccc(CO)cc1
InChIInChI=1S/C23H32O5S/c1-3-21(23-11-5-19(16-24)6-12-23)15-18(2)22-9-7-20(8-10-22)17-28-13-4-14-29(25,26)27/h5-12,18,21,24H,3-4,13-17H2,1-2H3,(H,25,26,27)
InChIKeyKCIADHJNQVFUJX-UHFFFAOYSA-N
XLogP4.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid (CID 59749649) is 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid is CCC(CC(C)c1ccc(COCCCS(=O)(=O)O)cc1)c1ccc(CO)cc1.
What is the InChIKey of 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid?
The InChIKey is KCIADHJNQVFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5S/c1-3-21(23-11-5-19(16-24)6-12-23)15-18(2)22-9-7-20(8-10-22)17-28-13-4-14-29(25,26)27/h5-12,18,21,24H,3-4,13-17H2,1-2H3,(H,25,26,27).
What are the key properties of 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid?
3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid has a molecular weight of 420.57 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-(hydroxymethyl)phenyl]hexan-2-yl]phenyl]methoxy]propane-1-sulfonic acid is sourced from PubChem (CID 59749649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).