7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid

C18H37O3PS — CID 88870025

IUPAC7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid
SMILESCPCCCC1(C)CCCCCCC(S(=O)(=O)O)CCCCC1
InChIInChI=1S/C18H37O3PS/c1-18(15-10-16-22-2)13-8-4-3-6-11-17(23(19,20)21)12-7-5-9-14-18/h17,22H,3-16H2,1-2H3,(H,19,20,21)
InChIKeyOMSGWJTYFWQNFR-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.64
Rot. Bonds5

About 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid

7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid (PubChem CID 88870025) has the molecular formula C18H37O3PS and a molecular weight of 364.53 g/mol. Its IUPAC name is 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid.

Molecular Properties

Compound Name7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid
PubChem CID88870025
Molecular FormulaC18H37O3PS
Molecular Weight364.53 g/mol
Exact Mass364.22
IUPAC Name7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid
SMILESCPCCCC1(C)CCCCCCC(S(=O)(=O)O)CCCCC1
InChIInChI=1S/C18H37O3PS/c1-18(15-10-16-22-2)13-8-4-3-6-11-17(23(19,20)21)12-7-5-9-14-18/h17,22H,3-16H2,1-2H3,(H,19,20,21)
InChIKeyOMSGWJTYFWQNFR-UHFFFAOYSA-N
XLogP5.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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1-methyl-1-undecylcyclohexane
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CID 160742592

Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid?
The IUPAC name of 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid (CID 88870025) is 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid.
What is the SMILES notation for 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid?
The canonical SMILES for 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid is CPCCCC1(C)CCCCCCC(S(=O)(=O)O)CCCCC1.
What is the InChIKey of 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid?
The InChIKey is OMSGWJTYFWQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O3PS/c1-18(15-10-16-22-2)13-8-4-3-6-11-17(23(19,20)21)12-7-5-9-14-18/h17,22H,3-16H2,1-2H3,(H,19,20,21).
What are the key properties of 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid?
7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid has a molecular weight of 364.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-(3-methylphosphanylpropyl)cyclotridecane-1-sulfonic acid is sourced from PubChem (CID 88870025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).