(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid

C29H36F3O3PS — CID 162621565

IUPAC(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid
SMILESCc1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)CCCCCCCCCC(F)(F)F
InChIInChI=1S/C19H17P.C10H19F3O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;11-10(12,13)8-6-4-2-1-3-5-7-9-17(14,15)16/h2-15H,1H3;1-9H2,(H,14,15,16)
InChIKeyUYESDRMPFDFVTD-UHFFFAOYSA-N
MW552.64 g/mol
LogP7.31
Rot. Bonds12

About (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid

(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid (PubChem CID 162621565) has the molecular formula C29H36F3O3PS and a molecular weight of 552.64 g/mol. Its IUPAC name is (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid.

Molecular Properties

Compound Name(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid
PubChem CID162621565
Molecular FormulaC29H36F3O3PS
Molecular Weight552.64 g/mol
Exact Mass552.21
IUPAC Name(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid
SMILESCc1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)CCCCCCCCCC(F)(F)F
InChIInChI=1S/C19H17P.C10H19F3O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;11-10(12,13)8-6-4-2-1-3-5-7-9-17(14,15)16/h2-15H,1H3;1-9H2,(H,14,15,16)
InChIKeyUYESDRMPFDFVTD-UHFFFAOYSA-N
XLogP7.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 57.31
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'}

Analyze (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid 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

7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
azane;7,7,7-trifluoroheptane-1-sulfonic acid
CID 171928985
azane;9,9,9-trifluorononane-1-sulfonic acid
CID 171929032
pyridine;9,9,9-trifluorononane-1-sulfonic acid
CID 171929138
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)
CID 171926387
7,7,7-triphenylheptane-1-sulfonic acid
CID 151892419
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
10,10-dichloro-10-phenyldecane-1-sulfonic acid
CID 139928381
5,5-dimethyl-6-[2-(trifluoromethyl)phenyl]hexane-1-sulfonic acid
CID 58052812
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid?
The IUPAC name of (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid (CID 162621565) is (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid.
What is the SMILES notation for (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid?
The canonical SMILES for (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid is Cc1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)CCCCCCCCCC(F)(F)F.
What is the InChIKey of (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid?
The InChIKey is UYESDRMPFDFVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17P.C10H19F3O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;11-10(12,13)8-6-4-2-1-3-5-7-9-17(14,15)16/h2-15H,1H3;1-9H2,(H,14,15,16).
What are the key properties of (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid?
(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid has a molecular weight of 552.64 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid is sourced from PubChem (CID 162621565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).