[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium

C17H19O6PS — CID 87171981

IUPAC[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
SMILESCc1ccc(-c2ccc(CCCC(O[P+](=O)[O-])S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H19O6PS/c1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(23-24(18)19)25(20,21)22/h5-12,17H,2-4H2,1H3,(H,20,21,22)
InChIKeyPNFGPIWFIWYUQH-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.23
Rot. Bonds8

About [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium

[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium (PubChem CID 87171981) has the molecular formula C17H19O6PS and a molecular weight of 382.37 g/mol. Its IUPAC name is [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium.

Molecular Properties

Compound Name[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
PubChem CID87171981
Molecular FormulaC17H19O6PS
Molecular Weight382.37 g/mol
Exact Mass382.06
IUPAC Name[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
SMILESCc1ccc(-c2ccc(CCCC(O[P+](=O)[O-])S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H19O6PS/c1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(23-24(18)19)25(20,21)22/h5-12,17H,2-4H2,1H3,(H,20,21,22)
InChIKeyPNFGPIWFIWYUQH-UHFFFAOYSA-N
XLogP3.23
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
CID 87171992
1,5-bis(4-methylphenyl)pentane-1-sulfonic acid
CID 141399280
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
2-ethyl-7-(4-methylphenyl)heptanoic acid
CID 67371360
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
[1-(dimethylamino)-5-(4-nitrophenyl)pentyl] 4-methylbenzenesulfonate
CID 88747347
(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
CID 58223580
difluoro-[3-(4-methylphenyl)propyl]silane
CID 123561628

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
The IUPAC name of [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium (CID 87171981) is [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium.
What is the SMILES notation for [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
The canonical SMILES for [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium is Cc1ccc(-c2ccc(CCCC(O[P+](=O)[O-])S(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
The InChIKey is PNFGPIWFIWYUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O6PS/c1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(23-24(18)19)25(20,21)22/h5-12,17H,2-4H2,1H3,(H,20,21,22).
What are the key properties of [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium?
[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium has a molecular weight of 382.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium is sourced from PubChem (CID 87171981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).