2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene

C17H18ClFO3S — CID 87024513

IUPAC2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene
SMILESCC(C)Oc1ccccc1CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFO3S/c1-12(2)22-17-6-4-3-5-14(17)11-23(20,21)10-13-7-8-15(19)9-16(13)18/h3-9,12H,10-11H2,1-2H3
InChIKeyZTGNIHSMGDGKER-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.38
Rot. Bonds6

About 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene

2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene (PubChem CID 87024513) has the molecular formula C17H18ClFO3S and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene
PubChem CID87024513
Molecular FormulaC17H18ClFO3S
Molecular Weight356.85 g/mol
Exact Mass356.06
IUPAC Name2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene
SMILESCC(C)Oc1ccccc1CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFO3S/c1-12(2)22-17-6-4-3-5-14(17)11-23(20,21)10-13-7-8-15(19)9-16(13)18/h3-9,12H,10-11H2,1-2H3
InChIKeyZTGNIHSMGDGKER-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43773952
2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
CID 103288816
(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
CID 51946888
2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 63410238
2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride
CID 159873600
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 28969852
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]pyridine
CID 47038670
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide
CID 42942830
(2R)-1-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51996946
1-(2-chloro-4-fluorophenyl)-3-(2-chlorophenyl)propan-2-one
CID 55096413
(1R)-1-(2-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 81375155
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-cyclohexylpropanamide
CID 51727076

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene?
The IUPAC name of 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene (CID 87024513) is 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene is CC(C)Oc1ccccc1CS(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene?
The InChIKey is ZTGNIHSMGDGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO3S/c1-12(2)22-17-6-4-3-5-14(17)11-23(20,21)10-13-7-8-15(19)9-16(13)18/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene?
2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene has a molecular weight of 356.85 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene is sourced from PubChem (CID 87024513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).