[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate

C18H14ClF6INO5PS2 — CID 167058560

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(OCCS)OCSI
InChIInChI=1S/C18H14ClF6INO5PS2/c19-12-1-2-15(32-33(29,30-3-4-34)31-9-35-26)14(8-12)16(28)27-13-6-10(17(20,21)22)5-11(7-13)18(23,24)25/h1-2,5-8,34H,3-4,9H2,(H,27,28)
InChIKeyYUCDZZHSHJAQJU-UHFFFAOYSA-N
MW695.76 g/mol
LogP8.12
Rot. Bonds10

About [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate

[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate (PubChem CID 167058560) has the molecular formula C18H14ClF6INO5PS2 and a molecular weight of 695.76 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate
PubChem CID167058560
Molecular FormulaC18H14ClF6INO5PS2
Molecular Weight695.76 g/mol
Exact Mass694.87
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(OCCS)OCSI
InChIInChI=1S/C18H14ClF6INO5PS2/c19-12-1-2-15(32-33(29,30-3-4-34)31-9-35-26)14(8-12)16(28)27-13-6-10(17(20,21)22)5-11(7-13)18(23,24)25/h1-2,5-8,34H,3-4,9H2,(H,27,28)
InChIKeyYUCDZZHSHJAQJU-UHFFFAOYSA-N
XLogP8.12
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] bis(2-trimethylsilylethyl) phosphate;N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 159931840
N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-(2-oxo-3-phenylpropoxy)benzamide
CID 10369262
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
CID 73334324
[4-chloro-2-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl] dihydrogen phosphate;bis(2-(2-hydroxyethylamino)ethanol);methane
CID 160546595
2-[bis(2-hydroxyethoxy)amino]-N-[3,5-bis(trifluoromethyl)phenyl]-5-chlorobenzamide
CID 175096861
5-chloro-N-(4-chlorophenyl)-2-diphenylphosphoryloxybenzamide
CID 121416150
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
N-[3-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381238
N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide
CID 141224231
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate
CID 122188848
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108881068

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate (CID 167058560) is [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(OCCS)OCSI.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate?
The InChIKey is YUCDZZHSHJAQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6INO5PS2/c19-12-1-2-15(32-33(29,30-3-4-34)31-9-35-26)14(8-12)16(28)27-13-6-10(17(20,21)22)5-11(7-13)18(23,24)25/h1-2,5-8,34H,3-4,9H2,(H,27,28).
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate?
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate has a molecular weight of 695.76 g/mol, XLogP of 8.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] iodosulfanylmethyl 2-sulfanylethyl phosphate is sourced from PubChem (CID 167058560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).