cyclobutane;octadecane-1-sulfonic acid;phosphane

C22H49O3PS — CID 174587240

IUPACcyclobutane;octadecane-1-sulfonic acid;phosphane
SMILESC1CCC1.CCCCCCCCCCCCCCCCCCS(=O)(=O)O.P
InChIInChI=1S/C18H38O3S.C4H8.H3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;1-2-4-3-1;/h2-18H2,1H3,(H,19,20,21);1-4H2;1H3
InChIKeyWKDYEXSSKLKHEJ-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.75
Rot. Bonds17

About cyclobutane;octadecane-1-sulfonic acid;phosphane

cyclobutane;octadecane-1-sulfonic acid;phosphane (PubChem CID 174587240) has the molecular formula C22H49O3PS and a molecular weight of 424.67 g/mol. Its IUPAC name is cyclobutane;octadecane-1-sulfonic acid;phosphane.

Molecular Properties

Compound Namecyclobutane;octadecane-1-sulfonic acid;phosphane
PubChem CID174587240
Molecular FormulaC22H49O3PS
Molecular Weight424.67 g/mol
Exact Mass424.31
IUPAC Namecyclobutane;octadecane-1-sulfonic acid;phosphane
SMILESC1CCC1.CCCCCCCCCCCCCCCCCCS(=O)(=O)O.P
InChIInChI=1S/C18H38O3S.C4H8.H3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;1-2-4-3-1;/h2-18H2,1H3,(H,19,20,21);1-4H2;1H3
InChIKeyWKDYEXSSKLKHEJ-UHFFFAOYSA-N
XLogP7.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.75
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

decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
methanamine;pentane-1-sulfonic acid
CID 87578509

Frequently Asked Questions

What is the IUPAC name of cyclobutane;octadecane-1-sulfonic acid;phosphane?
The IUPAC name of cyclobutane;octadecane-1-sulfonic acid;phosphane (CID 174587240) is cyclobutane;octadecane-1-sulfonic acid;phosphane.
What is the SMILES notation for cyclobutane;octadecane-1-sulfonic acid;phosphane?
The canonical SMILES for cyclobutane;octadecane-1-sulfonic acid;phosphane is C1CCC1.CCCCCCCCCCCCCCCCCCS(=O)(=O)O.P.
What is the InChIKey of cyclobutane;octadecane-1-sulfonic acid;phosphane?
The InChIKey is WKDYEXSSKLKHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S.C4H8.H3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;1-2-4-3-1;/h2-18H2,1H3,(H,19,20,21);1-4H2;1H3.
What are the key properties of cyclobutane;octadecane-1-sulfonic acid;phosphane?
cyclobutane;octadecane-1-sulfonic acid;phosphane has a molecular weight of 424.67 g/mol, XLogP of 7.75, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;octadecane-1-sulfonic acid;phosphane is sourced from PubChem (CID 174587240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).