[(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate

C17H14F4O3S — CID 139250743

IUPAC[(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate
SMILESCOc1ccc(/C(=C(/F)OS(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F4O3S/c1-11-3-9-14(10-4-11)25(22)24-16(18)15(17(19,20)21)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3/b16-15+
InChIKeyRLJHWCHDYKQHSC-FOCLMDBBSA-N
MW374.36 g/mol
LogP4.94
Rot. Bonds5

About [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate

[(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate (PubChem CID 139250743) has the molecular formula C17H14F4O3S and a molecular weight of 374.36 g/mol. Its IUPAC name is [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate
PubChem CID139250743
Molecular FormulaC17H14F4O3S
Molecular Weight374.36 g/mol
Exact Mass374.06
IUPAC Name[(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate
SMILESCOc1ccc(/C(=C(/F)OS(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F4O3S/c1-11-3-9-14(10-4-11)25(22)24-16(18)15(17(19,20)21)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3/b16-15+
InChIKeyRLJHWCHDYKQHSC-FOCLMDBBSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
4-[(4-Methoxyphenyl)tellanylmethyl]benzenesulfonamide
CID 155523492
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
4-(2-(4-Methoxyphenyl)cyclopent-1-enyl)benzenesulfonamide
CID 10592466
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
4-[6-(3-Fluoro-4-methoxy-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzenesulfonamide
CID 10643086
4-[6-[4-(Trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10645180
1-[(4-Methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 11958102
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
4-[3,4-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 44394272

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate?
The IUPAC name of [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate (CID 139250743) is [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate?
The canonical SMILES for [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate is COc1ccc(/C(=C(/F)OS(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate?
The InChIKey is RLJHWCHDYKQHSC-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H14F4O3S/c1-11-3-9-14(10-4-11)25(22)24-16(18)15(17(19,20)21)12-5-7-13(23-2)8-6-12/h3-10H,1-2H3/b16-15+.
What are the key properties of [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate?
[(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate has a molecular weight of 374.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,3,3,3-tetrafluoro-2-(4-methoxyphenyl)prop-1-enyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 139250743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).