DAN2PHOS

C22H11F12NaO3PS — CID 87292960

IUPAC—
SMILESO=S(=O)(O)c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Na]
InChIInChI=1S/C22H11F12O3PS.Na/c23-19(24,25)11-4-12(20(26,27)28)7-16(6-11)38(15-2-1-3-18(10-15)39(35,36)37)17-8-13(21(29,30)31)5-14(9-17)22(32,33)34;/h1-10H,(H,35,36,37);
InChIKeyPNEGKWFSVNZASD-UHFFFAOYSA-N
MW637.33 g/mol
LogP6.39
Rot. Bonds4

About DAN2PHOS

DAN2PHOS (PubChem CID 87292960) has the molecular formula C22H11F12NaO3PS and a molecular weight of 637.33 g/mol.

Molecular Properties

Compound NameDAN2PHOS
PubChem CID87292960
Molecular FormulaC22H11F12NaO3PS
Molecular Weight637.33 g/mol
Exact Mass636.99
IUPAC Name—
SMILESO=S(=O)(O)c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Na]
InChIInChI=1S/C22H11F12O3PS.Na/c23-19(24,25)11-4-12(20(26,27)28)7-16(6-11)38(15-2-1-3-18(10-15)39(35,36)37)17-8-13(21(29,30)31)5-14(9-17)22(32,33)34;/h1-10H,(H,35,36,37);
InChIKeyPNEGKWFSVNZASD-UHFFFAOYSA-N
XLogP6.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.33
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 87293226
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid);carbon monoxide;rhodium
CID 10171178
3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
CID 87293012
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 14387963
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
CID 131866586
CID 131866586
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
6-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-1H-pyridin-2-one
CID 24827681
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335

Frequently Asked Questions

What is the IUPAC name of DAN2PHOS?
The IUPAC name of DAN2PHOS (CID 87292960) is not available.
What is the SMILES notation for DAN2PHOS?
The canonical SMILES for DAN2PHOS is O=S(=O)(O)c1cccc(P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Na].
What is the InChIKey of DAN2PHOS?
The InChIKey is PNEGKWFSVNZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F12O3PS.Na/c23-19(24,25)11-4-12(20(26,27)28)7-16(6-11)38(15-2-1-3-18(10-15)39(35,36)37)17-8-13(21(29,30)31)5-14(9-17)22(32,33)34;/h1-10H,(H,35,36,37);.
What are the key properties of DAN2PHOS?
DAN2PHOS has a molecular weight of 637.33 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for DAN2PHOS is sourced from PubChem (CID 87292960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).