[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate

C8H5ClF3O3S- — CID 59623726

IUPAC[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
SMILESO=S(=O)([O-])Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C8H6ClF3O3S/c9-7-2-1-6(8(10,11)12)3-5(7)4-16(13,14)15/h1-3H,4H2,(H,13,14,15)/p-1
InChIKeyFWSACBCHRXOLRY-UHFFFAOYSA-M
MW273.64 g/mol
LogP2.40
Rot. Bonds2

About [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate

[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate (PubChem CID 59623726) has the molecular formula C8H5ClF3O3S- and a molecular weight of 273.64 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate.

Molecular Properties

Compound Name[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
PubChem CID59623726
Molecular FormulaC8H5ClF3O3S-
Molecular Weight273.64 g/mol
Exact Mass272.96
IUPAC Name[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
SMILESO=S(=O)([O-])Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C8H6ClF3O3S/c9-7-2-1-6(8(10,11)12)3-5(7)4-16(13,14)15/h1-3H,4H2,(H,13,14,15)/p-1
InChIKeyFWSACBCHRXOLRY-UHFFFAOYSA-M
XLogP2.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide
CID 15616020
sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 50998749
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiohydroxylamine
CID 148766758
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfinyl chloride
CID 143805347
potassium [2-chloro-5-(trifluoromethyl)phenyl]methyl-trifluoroboranuide
CID 171374127
2-[[2-sulfonato-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 154073124
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 131739278
3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 66832871
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147728755
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate?
The IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate (CID 59623726) is [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate.
What is the SMILES notation for [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate?
The canonical SMILES for [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate is O=S(=O)([O-])Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate?
The InChIKey is FWSACBCHRXOLRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6ClF3O3S/c9-7-2-1-6(8(10,11)12)3-5(7)4-16(13,14)15/h1-3H,4H2,(H,13,14,15)/p-1.
What are the key properties of [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate?
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate has a molecular weight of 273.64 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate is sourced from PubChem (CID 59623726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).