9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one

C20H30ClFO3S2 — CID 58145431

IUPAC9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)CCCSCc1c(F)cccc1Cl
InChIInChI=1S/C20H30ClFO3S2/c1-20(2,3)27(24,25)14-6-4-5-9-16(23)10-8-13-26-15-17-18(21)11-7-12-19(17)22/h7,11-12H,4-6,8-10,13-15H2,1-3H3
InChIKeyKKTBROXQJHSUJS-UHFFFAOYSA-N
MW437.04 g/mol
LogP5.84
Rot. Bonds12

About 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one

9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one (PubChem CID 58145431) has the molecular formula C20H30ClFO3S2 and a molecular weight of 437.04 g/mol. Its IUPAC name is 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one.

Molecular Properties

Compound Name9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one
PubChem CID58145431
Molecular FormulaC20H30ClFO3S2
Molecular Weight437.04 g/mol
Exact Mass436.13
IUPAC Name9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)CCCSCc1c(F)cccc1Cl
InChIInChI=1S/C20H30ClFO3S2/c1-20(2,3)27(24,25)14-6-4-5-9-16(23)10-8-13-26-15-17-18(21)11-7-12-19(17)22/h7,11-12H,4-6,8-10,13-15H2,1-3H3
InChIKeyKKTBROXQJHSUJS-UHFFFAOYSA-N
XLogP5.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.04
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
CID 58974839
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
CID 12816884
N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide
CID 70939394
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071615
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049241
1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
CID 78849252

Frequently Asked Questions

What is the IUPAC name of 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one?
The IUPAC name of 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one (CID 58145431) is 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one.
What is the SMILES notation for 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one?
The canonical SMILES for 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)CCCSCc1c(F)cccc1Cl.
What is the InChIKey of 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one?
The InChIKey is KKTBROXQJHSUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClFO3S2/c1-20(2,3)27(24,25)14-6-4-5-9-16(23)10-8-13-26-15-17-18(21)11-7-12-19(17)22/h7,11-12H,4-6,8-10,13-15H2,1-3H3.
What are the key properties of 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one?
9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one has a molecular weight of 437.04 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one is sourced from PubChem (CID 58145431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).