[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate

C16H14F3NO4S2 — CID 140521128

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C(/c2ccc(CS)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S2/c1-23-13-6-8-14(9-7-13)26(21,22)24-20-15(16(17,18)19)12-4-2-11(10-25)3-5-12/h2-9,25H,10H2,1H3/b20-15-
InChIKeyGFSBTTJWKBKTSL-HKWRFOASSA-N
MW405.42 g/mol
LogP3.80
Rot. Bonds6

About [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate (PubChem CID 140521128) has the molecular formula C16H14F3NO4S2 and a molecular weight of 405.42 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
PubChem CID140521128
Molecular FormulaC16H14F3NO4S2
Molecular Weight405.42 g/mol
Exact Mass405.03
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C(/c2ccc(CS)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S2/c1-23-13-6-8-14(9-7-13)26(21,22)24-20-15(16(17,18)19)12-4-2-11(10-25)3-5-12/h2-9,25H,10H2,1H3/b20-15-
InChIKeyGFSBTTJWKBKTSL-HKWRFOASSA-N
XLogP3.80
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 20811040
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(E)-N-[[4-(hydroxymethyl)phenyl]methylsulfonyloxy]-C-methylcarbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methoxybenzenesulfonate
CID 118446506
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate;[(2,2,2-trifluoro-1-phenylethylidene)amino] naphthalene-1-sulfonate
CID 134520723
[[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-octylbenzenesulfonate
CID 139977476
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 59115205
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[[2,2,2-trifluoro-1-[4-(hydroxymethyl)phenyl]ethylidene]amino] 1-[1-[1-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylethylsulfanyl]propylsulfanyl]ethanesulfonate
CID 89050342
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
CID 23591355

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate (CID 140521128) is [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)O/N=C(/c2ccc(CS)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?
The InChIKey is GFSBTTJWKBKTSL-HKWRFOASSA-N. The full InChI is InChI=1S/C16H14F3NO4S2/c1-23-13-6-8-14(9-7-13)26(21,22)24-20-15(16(17,18)19)12-4-2-11(10-25)3-5-12/h2-9,25H,10H2,1H3/b20-15-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate has a molecular weight of 405.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-(sulfanylmethyl)phenyl]ethylidene]amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 140521128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).