[5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid

C16H23ClO5S — CID 19020747

IUPAC[5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid
SMILESCC1(C)CCC2(Cc3ccc(Cl)cc3)OC12CO.CS(=O)(=O)O
InChIInChI=1S/C15H19ClO2.CH4O3S/c1-13(2)7-8-14(15(13,10-17)18-14)9-11-3-5-12(16)6-4-11;1-5(2,3)4/h3-6,17H,7-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyHILXZODNKCXLQF-UHFFFAOYSA-N
MW362.88 g/mol
LogP2.71
Rot. Bonds3

About [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid

[5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid (PubChem CID 19020747) has the molecular formula C16H23ClO5S and a molecular weight of 362.88 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid
PubChem CID19020747
Molecular FormulaC16H23ClO5S
Molecular Weight362.88 g/mol
Exact Mass362.10
IUPAC Name[5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid
SMILESCC1(C)CCC2(Cc3ccc(Cl)cc3)OC12CO.CS(=O)(=O)O
InChIInChI=1S/C15H19ClO2.CH4O3S/c1-13(2)7-8-14(15(13,10-17)18-14)9-11-3-5-12(16)6-4-11;1-5(2,3)4/h3-6,17H,7-10H2,1-2H3;1H3,(H,2,3,4)
InChIKeyHILXZODNKCXLQF-UHFFFAOYSA-N
XLogP2.71
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid?
The IUPAC name of [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid (CID 19020747) is [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid.
What is the SMILES notation for [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid?
The canonical SMILES for [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid is CC1(C)CCC2(Cc3ccc(Cl)cc3)OC12CO.CS(=O)(=O)O.
What is the InChIKey of [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid?
The InChIKey is HILXZODNKCXLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2.CH4O3S/c1-13(2)7-8-14(15(13,10-17)18-14)9-11-3-5-12(16)6-4-11;1-5(2,3)4/h3-6,17H,7-10H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid?
[5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid has a molecular weight of 362.88 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methyl]-2,2-dimethyl-6-oxabicyclo[3.1.0]hexan-1-yl]methanol;methanesulfonic acid is sourced from PubChem (CID 19020747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).