[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid

C32H29Br3Cl2F4O6P2S2 — CID 142086008

IUPAC[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CCCSc2cc(Cl)cc(Cl)c2)cc1Br.O=P(O)(O)C(F)(F)c1ccc(CCCSc2cccc(Br)c2)cc1Br
InChIInChI=1S/C16H15Br2F2O3PS.C16H14BrCl2F2O3PS/c17-12-4-1-5-13(10-12)25-8-2-3-11-6-7-14(15(18)9-11)16(19,20)24(21,22)23;17-15-6-10(3-4-14(15)16(20,21)25(22,23)24)2-1-5-26-13-8-11(18)7-12(19)9-13/h1,4-7,9-10H,2-3,8H2,(H2,21,22,23);3-4,6-9H,1-2,5H2,(H2,22,23,24)
InChIKeyWFQCUGVMRCMLDI-UHFFFAOYSA-N
MW1022.27 g/mol
LogP12.87
Rot. Bonds14

About [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 142086008) has the molecular formula C32H29Br3Cl2F4O6P2S2 and a molecular weight of 1022.27 g/mol. Its IUPAC name is [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID142086008
Molecular FormulaC32H29Br3Cl2F4O6P2S2
Molecular Weight1022.27 g/mol
Exact Mass1017.77
IUPAC Name[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CCCSc2cc(Cl)cc(Cl)c2)cc1Br.O=P(O)(O)C(F)(F)c1ccc(CCCSc2cccc(Br)c2)cc1Br
InChIInChI=1S/C16H15Br2F2O3PS.C16H14BrCl2F2O3PS/c17-12-4-1-5-13(10-12)25-8-2-3-11-6-7-14(15(18)9-11)16(19,20)24(21,22)23;17-15-6-10(3-4-14(15)16(20,21)25(22,23)24)2-1-5-26-13-8-11(18)7-12(19)9-13/h1,4-7,9-10H,2-3,8H2,(H2,21,22,23);3-4,6-9H,1-2,5H2,(H2,22,23,24)
InChIKeyWFQCUGVMRCMLDI-UHFFFAOYSA-N
XLogP12.87
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.27
LogP ≤ 512.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 142086008) is [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CCCSc2cc(Cl)cc(Cl)c2)cc1Br.O=P(O)(O)C(F)(F)c1ccc(CCCSc2cccc(Br)c2)cc1Br.
What is the InChIKey of [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WFQCUGVMRCMLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2F2O3PS.C16H14BrCl2F2O3PS/c17-12-4-1-5-13(10-12)25-8-2-3-11-6-7-14(15(18)9-11)16(19,20)24(21,22)23;17-15-6-10(3-4-14(15)16(20,21)25(22,23)24)2-1-5-26-13-8-11(18)7-12(19)9-13/h1,4-7,9-10H,2-3,8H2,(H2,21,22,23);3-4,6-9H,1-2,5H2,(H2,22,23,24).
What are the key properties of [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 1022.27 g/mol, XLogP of 12.87, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 142086008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).