(2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid

C8H8ClFO4S — CID 87086637

IUPAC(2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid
SMILESCOc1ccc(F)c(CS(=O)(=O)O)c1Cl
InChIInChI=1S/C8H8ClFO4S/c1-14-7-3-2-6(10)5(8(7)9)4-15(11,12)13/h2-3H,4H2,1H3,(H,11,12,13)
InChIKeyBCSYNOUJEALFRI-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.88
Rot. Bonds3

About (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid

(2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid (PubChem CID 87086637) has the molecular formula C8H8ClFO4S and a molecular weight of 254.67 g/mol. Its IUPAC name is (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid
PubChem CID87086637
Molecular FormulaC8H8ClFO4S
Molecular Weight254.67 g/mol
Exact Mass253.98
IUPAC Name(2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid
SMILESCOc1ccc(F)c(CS(=O)(=O)O)c1Cl
InChIInChI=1S/C8H8ClFO4S/c1-14-7-3-2-6(10)5(8(7)9)4-15(11,12)13/h2-3H,4H2,1H3,(H,11,12,13)
InChIKeyBCSYNOUJEALFRI-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-fluoro-3-methoxy-1-methylbenzene
CID 2773658
2-Chloro-3-ethenyl-1-ethoxy-4-fluorobenzene
CID 10608118
2-Chloro-5-fluoro-1-methoxy-3-methylbenzene
CID 67490707
(2-Chloro-6-fluoro-3-methoxyphenyl)methanesulfonyl chloride
CID 84809931
(6-Chloro-2-fluoro-3-methoxyphenyl)methanesulfonyl chloride
CID 87086422
2-Chloro-4-fluoro-1-methoxy-3-methylbenzene
CID 89861411
(2-Chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate
CID 90166072
3-Chloro-1-fluoro-4-methoxy-2-(2-methylpropyl)benzene
CID 118259244
3-Chloro-2-ethyl-1-fluoro-4-methoxybenzene
CID 118261410
3-Chloro-1-fluoro-4-(fluoromethoxy)-2-methylbenzene
CID 119000301
3-Chloro-1-fluoro-4-methoxy-2-propylbenzene
CID 123641355
1-(2-chloro-6-fluoro-3-methoxyphenyl)-N-(2,2-difluoroethyl)methanesulfonamide
CID 141326687

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid?
The IUPAC name of (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid (CID 87086637) is (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid.
What is the SMILES notation for (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid?
The canonical SMILES for (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid is COc1ccc(F)c(CS(=O)(=O)O)c1Cl.
What is the InChIKey of (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid?
The InChIKey is BCSYNOUJEALFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO4S/c1-14-7-3-2-6(10)5(8(7)9)4-15(11,12)13/h2-3H,4H2,1H3,(H,11,12,13).
What are the key properties of (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid?
(2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid has a molecular weight of 254.67 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-3-methoxyphenyl)methanesulfonic acid is sourced from PubChem (CID 87086637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).