1-phenyl-4-phosphonoundecane-4-sulfonic acid

C17H29O6PS — CID 23374783

IUPAC1-phenyl-4-phosphonoundecane-4-sulfonic acid
SMILESCCCCCCCC(CCCc1ccccc1)(P(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C17H29O6PS/c1-2-3-4-5-9-14-17(24(18,19)20,25(21,22)23)15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3,(H2,18,19,20)(H,21,22,23)
InChIKeyZXVVIUWZVMTPIG-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.13
Rot. Bonds12

About 1-phenyl-4-phosphonoundecane-4-sulfonic acid

1-phenyl-4-phosphonoundecane-4-sulfonic acid (PubChem CID 23374783) has the molecular formula C17H29O6PS and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-phenyl-4-phosphonoundecane-4-sulfonic acid.

Molecular Properties

Compound Name1-phenyl-4-phosphonoundecane-4-sulfonic acid
PubChem CID23374783
Molecular FormulaC17H29O6PS
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Name1-phenyl-4-phosphonoundecane-4-sulfonic acid
SMILESCCCCCCCC(CCCc1ccccc1)(P(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C17H29O6PS/c1-2-3-4-5-9-14-17(24(18,19)20,25(21,22)23)15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3,(H2,18,19,20)(H,21,22,23)
InChIKeyZXVVIUWZVMTPIG-UHFFFAOYSA-N
XLogP4.13
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
hexylbenzene;hydrogen peroxide
CID 90001206
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
disodium;undecylbenzene;sulfate
CID 159605897
docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 175022672

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-phosphonoundecane-4-sulfonic acid?
The IUPAC name of 1-phenyl-4-phosphonoundecane-4-sulfonic acid (CID 23374783) is 1-phenyl-4-phosphonoundecane-4-sulfonic acid.
What is the SMILES notation for 1-phenyl-4-phosphonoundecane-4-sulfonic acid?
The canonical SMILES for 1-phenyl-4-phosphonoundecane-4-sulfonic acid is CCCCCCCC(CCCc1ccccc1)(P(=O)(O)O)S(=O)(=O)O.
What is the InChIKey of 1-phenyl-4-phosphonoundecane-4-sulfonic acid?
The InChIKey is ZXVVIUWZVMTPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O6PS/c1-2-3-4-5-9-14-17(24(18,19)20,25(21,22)23)15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3,(H2,18,19,20)(H,21,22,23).
What are the key properties of 1-phenyl-4-phosphonoundecane-4-sulfonic acid?
1-phenyl-4-phosphonoundecane-4-sulfonic acid has a molecular weight of 392.45 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-phosphonoundecane-4-sulfonic acid is sourced from PubChem (CID 23374783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).