(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid

C10H2ClF20O3P — CID 163324651

IUPAC(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid
SMILESO=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H2ClF20O3P/c11-9(28,29)7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)35(32,33)34/h(H2,32,33,34)
InChIKeyOPCSCMSBJNXDMU-UHFFFAOYSA-N
MW616.51 g/mol
LogP6.67
Rot. Bonds10

About (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid

(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid (PubChem CID 163324651) has the molecular formula C10H2ClF20O3P and a molecular weight of 616.51 g/mol. Its IUPAC name is (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid.

Molecular Properties

Compound Name(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid
PubChem CID163324651
Molecular FormulaC10H2ClF20O3P
Molecular Weight616.51 g/mol
Exact Mass615.91
IUPAC Name(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid
SMILESO=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H2ClF20O3P/c11-9(28,29)7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)35(32,33)34/h(H2,32,33,34)
InChIKeyOPCSCMSBJNXDMU-UHFFFAOYSA-N
XLogP6.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 163324645
[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid
CID 87155338
1,6-dichloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
CID 2736851
1,1,2,2,2-pentafluoroethylphosphonic acid dichloride
CID 53432341
[dichloro(phosphono)methyl]phosphonic acid
CID 25419
1,1,2,2,3,3,4,4,4-nonafluorobutyl(1,2,2-trifluoroethenyl)phosphinic acid
CID 121284333
[(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid
CID 154963374
1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid
CID 87154822
5-chloro-2,2,3,3,4,4,5,5-octafluoropentan-1-ol
CID 75406208
1,1-difluoroethylphosphonic acid
CID 23183684
[dibromo(fluoro)methyl]phosphonic acid
CID 143170448
1-bromo-1,1,3-trichloro-2,2,3,3-tetrafluoropropane
CID 15921925

Frequently Asked Questions

What is the IUPAC name of (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid?
The IUPAC name of (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid (CID 163324651) is (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid.
What is the SMILES notation for (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid?
The canonical SMILES for (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid is O=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid?
The InChIKey is OPCSCMSBJNXDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2ClF20O3P/c11-9(28,29)7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)35(32,33)34/h(H2,32,33,34).
What are the key properties of (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid?
(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid has a molecular weight of 616.51 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl)phosphonic acid is sourced from PubChem (CID 163324651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).