[(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate

C20H15ClF5NO4S — CID 177424387

IUPAC[(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S[C@@H](OC(=O)C(F)(F)F)/C(=N/C(=O)OCc2ccccc2)C(F)(F)Cl)cc1
InChIInChI=1S/C20H15ClF5NO4S/c1-12-7-9-14(10-8-12)32-16(31-17(28)20(24,25)26)15(19(21,22)23)27-18(29)30-11-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3/b27-15-/t16-/m1/s1
InChIKeyCITWOHCUSXXCBG-YKVGDQEKSA-N
MW495.85 g/mol
LogP6.13
Rot. Bonds7

About [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate

[(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate (PubChem CID 177424387) has the molecular formula C20H15ClF5NO4S and a molecular weight of 495.85 g/mol. Its IUPAC name is [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate
PubChem CID177424387
Molecular FormulaC20H15ClF5NO4S
Molecular Weight495.85 g/mol
Exact Mass495.03
IUPAC Name[(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S[C@@H](OC(=O)C(F)(F)F)/C(=N/C(=O)OCc2ccccc2)C(F)(F)Cl)cc1
InChIInChI=1S/C20H15ClF5NO4S/c1-12-7-9-14(10-8-12)32-16(31-17(28)20(24,25)26)15(19(21,22)23)27-18(29)30-11-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3/b27-15-/t16-/m1/s1
InChIKeyCITWOHCUSXXCBG-YKVGDQEKSA-N
XLogP6.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
benzyl carbamate;2-phenylsulfanylpropanoic acid
CID 18690490
(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
CID 13452216
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
benzyl N-(4-methylphenoxy)carbonyliminocarbamate
CID 140646264
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene
CID 10832141
benzyl carbonochloridate;toluene
CID 86663382

Frequently Asked Questions

What is the IUPAC name of [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate (CID 177424387) is [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate is Cc1ccc(S[C@@H](OC(=O)C(F)(F)F)/C(=N/C(=O)OCc2ccccc2)C(F)(F)Cl)cc1.
What is the InChIKey of [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate?
The InChIKey is CITWOHCUSXXCBG-YKVGDQEKSA-N. The full InChI is InChI=1S/C20H15ClF5NO4S/c1-12-7-9-14(10-8-12)32-16(31-17(28)20(24,25)26)15(19(21,22)23)27-18(29)30-11-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3/b27-15-/t16-/m1/s1.
What are the key properties of [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate?
[(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate has a molecular weight of 495.85 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 177424387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).