[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid

C8H5ClF4O4S — CID 58003841

IUPAC[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C8H5ClF4O4S/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)18(15,16)17/h1-2,7,14H,(H,15,16,17)
InChIKeyWSIYZVDKOIYXAI-UHFFFAOYSA-N
MW308.64 g/mol
LogP2.38
Rot. Bonds2

About [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid

[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid (PubChem CID 58003841) has the molecular formula C8H5ClF4O4S and a molecular weight of 308.64 g/mol. Its IUPAC name is [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid
PubChem CID58003841
Molecular FormulaC8H5ClF4O4S
Molecular Weight308.64 g/mol
Exact Mass307.95
IUPAC Name[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C8H5ClF4O4S/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)18(15,16)17/h1-2,7,14H,(H,15,16,17)
InChIKeyWSIYZVDKOIYXAI-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171263890
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171249450
(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269583
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313164
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797
ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171249452

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid?
The IUPAC name of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid (CID 58003841) is [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid.
What is the SMILES notation for [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid?
The canonical SMILES for [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid is O=S(=O)(O)C(O)c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid?
The InChIKey is WSIYZVDKOIYXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O4S/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)18(15,16)17/h1-2,7,14H,(H,15,16,17).
What are the key properties of [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid?
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid has a molecular weight of 308.64 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethanesulfonic acid is sourced from PubChem (CID 58003841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).