disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane

C18H14BrF2Na2O5PS2 — CID 70018243

IUPACdisodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
SMILESCS(=O)(=O)c1cccc(C#CCSCc2ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c2)c1.[Na+].[Na+]
InChIInChI=1S/C18H16BrF2O5PS2.2Na/c1-29(25,26)15-6-2-4-13(10-15)5-3-9-28-12-14-7-8-16(17(19)11-14)18(20,21)27(22,23)24;;/h2,4,6-8,10-11H,9,12H2,1H3,(H2,22,23,24);;/q;2*+1/p-2
InChIKeyYVYCKUZDQWDTPX-UHFFFAOYSA-L
MW569.29 g/mol
LogP-2.89
Rot. Bonds6

About disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane

disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 70018243) has the molecular formula C18H14BrF2Na2O5PS2 and a molecular weight of 569.29 g/mol. Its IUPAC name is disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Namedisodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
PubChem CID70018243
Molecular FormulaC18H14BrF2Na2O5PS2
Molecular Weight569.29 g/mol
Exact Mass567.90
IUPAC Namedisodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
SMILESCS(=O)(=O)c1cccc(C#CCSCc2ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c2)c1.[Na+].[Na+]
InChIInChI=1S/C18H16BrF2O5PS2.2Na/c1-29(25,26)15-6-2-4-13(10-15)5-3-9-28-12-14-7-8-16(17(19)11-14)18(20,21)27(22,23)24;;/h2,4,6-8,10-11H,9,12H2,1H3,(H2,22,23,24);;/q;2*+1/p-2
InChIKeyYVYCKUZDQWDTPX-UHFFFAOYSA-L
XLogP-2.89
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.29
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (CID 70018243) is disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is CS(=O)(=O)c1cccc(C#CCSCc2ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is YVYCKUZDQWDTPX-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16BrF2O5PS2.2Na/c1-29(25,26)15-6-2-4-13(10-15)5-3-9-28-12-14-7-8-16(17(19)11-14)18(20,21)27(22,23)24;;/h2,4,6-8,10-11H,9,12H2,1H3,(H2,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 569.29 g/mol, XLogP of -2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 70018243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).