3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid

C18H26O6S — CID 75183568

IUPAC3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
SMILESO=C(OCc1ccccc1)C(CC1CCCCC1)CC(O)S(=O)(=O)O
InChIInChI=1S/C18H26O6S/c19-17(25(21,22)23)12-16(11-14-7-3-1-4-8-14)18(20)24-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,19H,1,3-4,7-8,11-13H2,(H,21,22,23)
InChIKeyGUCUPCHEEFETED-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.91
Rot. Bonds8

About 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid

3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid (PubChem CID 75183568) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
PubChem CID75183568
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
SMILESO=C(OCc1ccccc1)C(CC1CCCCC1)CC(O)S(=O)(=O)O
InChIInChI=1S/C18H26O6S/c19-17(25(21,22)23)12-16(11-14-7-3-1-4-8-14)18(20)24-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,19H,1,3-4,7-8,11-13H2,(H,21,22,23)
InChIKeyGUCUPCHEEFETED-UHFFFAOYSA-N
XLogP2.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.91
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-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid (CID 75183568) is 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid is O=C(OCc1ccccc1)C(CC1CCCCC1)CC(O)S(=O)(=O)O.
What is the InChIKey of 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
The InChIKey is GUCUPCHEEFETED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S/c19-17(25(21,22)23)12-16(11-14-7-3-1-4-8-14)18(20)24-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,19H,1,3-4,7-8,11-13H2,(H,21,22,23).
What are the key properties of 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid?
3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid has a molecular weight of 370.47 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid is sourced from PubChem (CID 75183568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).