1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid

C21H36O6S — CID 154421034

IUPAC1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid
SMILESCCCCCCCCCC(C(OCC)(OCC)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C21H36O6S/c1-4-7-8-9-10-11-15-18-20(28(22,23)24)21(25-5-2,26-6-3)27-19-16-13-12-14-17-19/h12-14,16-17,20H,4-11,15,18H2,1-3H3,(H,22,23,24)
InChIKeyYDNKZPCKUCNKDT-UHFFFAOYSA-N
MW416.58 g/mol
LogP5.19
Rot. Bonds16

About 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid

1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid (PubChem CID 154421034) has the molecular formula C21H36O6S and a molecular weight of 416.58 g/mol. Its IUPAC name is 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid.

Molecular Properties

Compound Name1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid
PubChem CID154421034
Molecular FormulaC21H36O6S
Molecular Weight416.58 g/mol
Exact Mass416.22
IUPAC Name1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid
SMILESCCCCCCCCCC(C(OCC)(OCC)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C21H36O6S/c1-4-7-8-9-10-11-15-18-20(28(22,23)24)21(25-5-2,26-6-3)27-19-16-13-12-14-17-19/h12-14,16-17,20H,4-11,15,18H2,1-3H3,(H,22,23,24)
InChIKeyYDNKZPCKUCNKDT-UHFFFAOYSA-N
XLogP5.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
phenyl octadecane-7-sulfonate
CID 86192374
1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472
CID 172702107
CID 172702107
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
(3-bromo-2-methylpentadecan-2-yl)oxybenzene
CID 69017842
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
ethyl 2-phenoxydecanoate
CID 101000092
phenyl 2-ethyloctanoate
CID 54211656

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid?
The IUPAC name of 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid (CID 154421034) is 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid.
What is the SMILES notation for 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid?
The canonical SMILES for 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid is CCCCCCCCCC(C(OCC)(OCC)Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid?
The InChIKey is YDNKZPCKUCNKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6S/c1-4-7-8-9-10-11-15-18-20(28(22,23)24)21(25-5-2,26-6-3)27-19-16-13-12-14-17-19/h12-14,16-17,20H,4-11,15,18H2,1-3H3,(H,22,23,24).
What are the key properties of 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid?
1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid has a molecular weight of 416.58 g/mol, XLogP of 5.19, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid is sourced from PubChem (CID 154421034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).