2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid

C17H29ClO4S — CID 88842519

IUPAC2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid
SMILESCCCCCCCCC(CO)c1ccccc1Cl.CS(=O)(=O)O
InChIInChI=1S/C16H25ClO.CH4O3S/c1-2-3-4-5-6-7-10-14(13-18)15-11-8-9-12-16(15)17;1-5(2,3)4/h8-9,11-12,14,18H,2-7,10,13H2,1H3;1H3,(H,2,3,4)
InChIKeyVLQDIBIYIRHARK-UHFFFAOYSA-N
MW364.94 g/mol
LogP4.67
Rot. Bonds9

About 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid

2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid (PubChem CID 88842519) has the molecular formula C17H29ClO4S and a molecular weight of 364.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid
PubChem CID88842519
Molecular FormulaC17H29ClO4S
Molecular Weight364.94 g/mol
Exact Mass364.15
IUPAC Name2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid
SMILESCCCCCCCCC(CO)c1ccccc1Cl.CS(=O)(=O)O
InChIInChI=1S/C16H25ClO.CH4O3S/c1-2-3-4-5-6-7-10-14(13-18)15-11-8-9-12-16(15)17;1-5(2,3)4/h8-9,11-12,14,18H,2-7,10,13H2,1H3;1H3,(H,2,3,4)
InChIKeyVLQDIBIYIRHARK-UHFFFAOYSA-N
XLogP4.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
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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Related Compounds

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2-(2-chlorophenyl)-5-ethylsulfonyl-N-propylpentan-1-amine
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2-(4-chlorophenyl)undecan-1-ol
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ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid?
The IUPAC name of 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid (CID 88842519) is 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid.
What is the SMILES notation for 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid?
The canonical SMILES for 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid is CCCCCCCCC(CO)c1ccccc1Cl.CS(=O)(=O)O.
What is the InChIKey of 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid?
The InChIKey is VLQDIBIYIRHARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO.CH4O3S/c1-2-3-4-5-6-7-10-14(13-18)15-11-8-9-12-16(15)17;1-5(2,3)4/h8-9,11-12,14,18H,2-7,10,13H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid?
2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid has a molecular weight of 364.94 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)decan-1-ol;methanesulfonic acid is sourced from PubChem (CID 88842519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).