1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene

C17H15ClF2O2S — CID 10832141

IUPAC1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene
SMILESCc1ccc([S@](=O)/C=C(\OCc2ccccc2)C(F)(F)Cl)cc1
InChIInChI=1S/C17H15ClF2O2S/c1-13-7-9-15(10-8-13)23(21)12-16(17(18,19)20)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3/b16-12-/t23-/m1/s1
InChIKeyIQZDLJPIONUJHP-UKQURCRRSA-N
MW356.82 g/mol
LogP4.99
Rot. Bonds6

About 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene

1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene (PubChem CID 10832141) has the molecular formula C17H15ClF2O2S and a molecular weight of 356.82 g/mol. Its IUPAC name is 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene
PubChem CID10832141
Molecular FormulaC17H15ClF2O2S
Molecular Weight356.82 g/mol
Exact Mass356.04
IUPAC Name1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene
SMILESCc1ccc([S@](=O)/C=C(\OCc2ccccc2)C(F)(F)Cl)cc1
InChIInChI=1S/C17H15ClF2O2S/c1-13-7-9-15(10-8-13)23(21)12-16(17(18,19)20)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3/b16-12-/t23-/m1/s1
InChIKeyIQZDLJPIONUJHP-UKQURCRRSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfinylprop-1-en-2-amine
CID 165344931
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
benzyl carbonochloridate;toluene
CID 86663382
1-methyl-4-(1-phenylmethoxyprop-1-enyl)benzene
CID 139666701
benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
CID 57213579
benzyl (4-methylphenyl) carbonate
CID 118690287
[(1R,2Z)-3-chloro-3,3-difluoro-1-(4-methylphenyl)sulfanyl-2-phenylmethoxycarbonyliminopropyl] 2,2,2-trifluoroacetate
CID 177424387
(Z)-3,3-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]prop-1-en-2-amine
CID 10585609
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 10916012

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene (CID 10832141) is 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene is Cc1ccc([S@](=O)/C=C(\OCc2ccccc2)C(F)(F)Cl)cc1.
What is the InChIKey of 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene?
The InChIKey is IQZDLJPIONUJHP-UKQURCRRSA-N. The full InChI is InChI=1S/C17H15ClF2O2S/c1-13-7-9-15(10-8-13)23(21)12-16(17(18,19)20)22-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3/b16-12-/t23-/m1/s1.
What are the key properties of 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene?
1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene has a molecular weight of 356.82 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(Z)-3-chloro-3,3-difluoro-2-phenylmethoxyprop-1-enyl]sulfinyl]-4-methylbenzene is sourced from PubChem (CID 10832141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).