2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene

C14H12ClFOS — CID 94798093

IUPAC2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene
SMILESO=[S@@](Cc1ccccc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H12ClFOS/c15-13-7-4-8-14(16)12(13)10-18(17)9-11-5-2-1-3-6-11/h1-8H,9-10H2/t18-/m0/s1
InChIKeyDHDBZOOWOOVWMK-SFHVURJKSA-N
MW282.77 g/mol
LogP3.93
Rot. Bonds4

About 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene

2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene (PubChem CID 94798093) has the molecular formula C14H12ClFOS and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene
PubChem CID94798093
Molecular FormulaC14H12ClFOS
Molecular Weight282.77 g/mol
Exact Mass282.03
IUPAC Name2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene
SMILESO=[S@@](Cc1ccccc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H12ClFOS/c15-13-7-4-8-14(16)12(13)10-18(17)9-11-5-2-1-3-6-11/h1-8H,9-10H2/t18-/m0/s1
InChIKeyDHDBZOOWOOVWMK-SFHVURJKSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene (CID 94798093) is 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene is O=[S@@](Cc1ccccc1)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene?
The InChIKey is DHDBZOOWOOVWMK-SFHVURJKSA-N. The full InChI is InChI=1S/C14H12ClFOS/c15-13-7-4-8-14(16)12(13)10-18(17)9-11-5-2-1-3-6-11/h1-8H,9-10H2/t18-/m0/s1.
What are the key properties of 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene?
2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene has a molecular weight of 282.77 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 94798093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).