[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate

C16H13ClF3NO3S — CID 156769968

IUPAC[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
SMILESCc1ccc(C(=NOS(=O)(=O)Cc2ccccc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13ClF3NO3S/c1-11-7-8-13(9-14(11)17)15(16(18,19)20)21-24-25(22,23)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySNQYUMOJFFLKMV-UHFFFAOYSA-N
MW391.80 g/mol
LogP4.46
Rot. Bonds5

About [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate

[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate (PubChem CID 156769968) has the molecular formula C16H13ClF3NO3S and a molecular weight of 391.80 g/mol. Its IUPAC name is [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate.

Molecular Properties

Compound Name[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
PubChem CID156769968
Molecular FormulaC16H13ClF3NO3S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC Name[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
SMILESCc1ccc(C(=NOS(=O)(=O)Cc2ccccc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13ClF3NO3S/c1-11-7-8-13(9-14(11)17)15(16(18,19)20)21-24-25(22,23)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeySNQYUMOJFFLKMV-UHFFFAOYSA-N
XLogP4.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[4-[2-[5-[2-[4-[N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-3-[2-[4-[(E)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] phenylmethanesulfonate
CID 90858043
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 140525159
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate
CID 87525807
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
CID 57038097
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
1-(3-chloro-4-methylphenyl)-4-methylsulfonylbutan-1-one
CID 114965162
1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
CID 55739951
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
3-chloro-4-methyl-N-phenacylbenzamide
CID 64991400

Frequently Asked Questions

What is the IUPAC name of [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
The IUPAC name of [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate (CID 156769968) is [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate.
What is the SMILES notation for [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
The canonical SMILES for [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate is Cc1ccc(C(=NOS(=O)(=O)Cc2ccccc2)C(F)(F)F)cc1Cl.
What is the InChIKey of [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
The InChIKey is SNQYUMOJFFLKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3S/c1-11-7-8-13(9-14(11)17)15(16(18,19)20)21-24-25(22,23)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate has a molecular weight of 391.80 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate is sourced from PubChem (CID 156769968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).