[[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid

C18H22BrF2O3PS — CID 142085995

IUPAC[[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid
SMILESC=C/C(C)=C\C(=C)SCCCCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C18H22BrF2O3PS/c1-4-13(2)11-14(3)26-10-6-5-7-15-8-9-16(17(19)12-15)18(20,21)25(22,23)24/h4,8-9,11-12H,1,3,5-7,10H2,2H3,(H2,22,23,24)/b13-11-
InChIKeyDOXCZNAEZZMHMG-QBFSEMIESA-N
MW467.31 g/mol
LogP6.38
Rot. Bonds10

About [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 142085995) has the molecular formula C18H22BrF2O3PS and a molecular weight of 467.31 g/mol. Its IUPAC name is [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID142085995
Molecular FormulaC18H22BrF2O3PS
Molecular Weight467.31 g/mol
Exact Mass466.02
IUPAC Name[[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid
SMILESC=C/C(C)=C\C(=C)SCCCCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C18H22BrF2O3PS/c1-4-13(2)11-14(3)26-10-6-5-7-15-8-9-16(17(19)12-15)18(20,21)25(22,23)24/h4,8-9,11-12H,1,3,5-7,10H2,2H3,(H2,22,23,24)/b13-11-
InChIKeyDOXCZNAEZZMHMG-QBFSEMIESA-N
XLogP6.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 56.38
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid (CID 142085995) is [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid is C=C/C(C)=C\C(=C)SCCCCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is DOXCZNAEZZMHMG-QBFSEMIESA-N. The full InChI is InChI=1S/C18H22BrF2O3PS/c1-4-13(2)11-14(3)26-10-6-5-7-15-8-9-16(17(19)12-15)18(20,21)25(22,23)24/h4,8-9,11-12H,1,3,5-7,10H2,2H3,(H2,22,23,24)/b13-11-.
What are the key properties of [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 467.31 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[4-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]sulfanylbutyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 142085995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).