2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene

C14H10ClF3O2S — CID 61084333

IUPAC2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCS(=O)(=O)c1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C14H10ClF3O2S/c1-21(19,20)10-4-2-8(3-5-10)14(15)13-11(17)6-9(16)7-12(13)18/h2-7,14H,1H3
InChIKeyAMNOLSAOLBJBRF-UHFFFAOYSA-N
MW334.75 g/mol
LogP3.84
Rot. Bonds3

About 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene

2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene (PubChem CID 61084333) has the molecular formula C14H10ClF3O2S and a molecular weight of 334.75 g/mol. Its IUPAC name is 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
PubChem CID61084333
Molecular FormulaC14H10ClF3O2S
Molecular Weight334.75 g/mol
Exact Mass334.00
IUPAC Name2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCS(=O)(=O)c1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C14H10ClF3O2S/c1-21(19,20)10-4-2-8(3-5-10)14(15)13-11(17)6-9(16)7-12(13)18/h2-7,14H,1H3
InChIKeyAMNOLSAOLBJBRF-UHFFFAOYSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
CID 61086005
4-[chloro-(4-methylsulfonylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747561
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 43197870
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
(4-fluoro-3-methylphenyl)-(4-methylsulfonylphenyl)methanol
CID 79746730
2,4-difluoro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870193
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene (CID 61084333) is 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene is CS(=O)(=O)c1ccc(C(Cl)c2c(F)cc(F)cc2F)cc1.
What is the InChIKey of 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene?
The InChIKey is AMNOLSAOLBJBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O2S/c1-21(19,20)10-4-2-8(3-5-10)14(15)13-11(17)6-9(16)7-12(13)18/h2-7,14H,1H3.
What are the key properties of 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene?
2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene has a molecular weight of 334.75 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 61084333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).