methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate

C26H22F3NO5S2 — CID 91507178

IUPACmethyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(OCc2cc(N=C=S)cc(C(F)(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C26H22F3NO5S2/c1-34-25(31)13-20(19-5-3-2-4-6-19)16-37(32,33)24-9-7-23(8-10-24)35-15-18-11-21(26(27,28)29)14-22(12-18)30-17-36/h2-12,14,20H,13,15-16H2,1H3
InChIKeyIUSFFHJNJVFATP-UHFFFAOYSA-N
MW549.59 g/mol
LogP6.14
Rot. Bonds10

About methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate

methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate (PubChem CID 91507178) has the molecular formula C26H22F3NO5S2 and a molecular weight of 549.59 g/mol. Its IUPAC name is methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
PubChem CID91507178
Molecular FormulaC26H22F3NO5S2
Molecular Weight549.59 g/mol
Exact Mass549.09
IUPAC Namemethyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(OCc2cc(N=C=S)cc(C(F)(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C26H22F3NO5S2/c1-34-25(31)13-20(19-5-3-2-4-6-19)16-37(32,33)24-9-7-23(8-10-24)35-15-18-11-21(26(27,28)29)14-22(12-18)30-17-36/h2-12,14,20H,13,15-16H2,1H3
InChIKeyIUSFFHJNJVFATP-UHFFFAOYSA-N
XLogP6.14
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 142264953
4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 142264938
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate
CID 142264948
ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate
CID 71140216
methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 143068532
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate
CID 86749907
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 94861614
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate (CID 91507178) is methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate is COC(=O)CC(CS(=O)(=O)c1ccc(OCc2cc(N=C=S)cc(C(F)(F)F)c2)cc1)c1ccccc1.
What is the InChIKey of methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate?
The InChIKey is IUSFFHJNJVFATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO5S2/c1-34-25(31)13-20(19-5-3-2-4-6-19)16-37(32,33)24-9-7-23(8-10-24)35-15-18-11-21(26(27,28)29)14-22(12-18)30-17-36/h2-12,14,20H,13,15-16H2,1H3.
What are the key properties of methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate?
methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate has a molecular weight of 549.59 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate is sourced from PubChem (CID 91507178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).