(3,4-difluorophenyl) methanesulfonate

C7H6F2O3S — CID 42634857

IUPAC(3,4-difluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C7H6F2O3S/c1-13(10,11)12-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKeyLXKPOTBIGGZECC-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.30
Rot. Bonds2

About (3,4-difluorophenyl) methanesulfonate

(3,4-difluorophenyl) methanesulfonate (PubChem CID 42634857) has the molecular formula C7H6F2O3S and a molecular weight of 208.19 g/mol. Its IUPAC name is (3,4-difluorophenyl) methanesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) methanesulfonate
PubChem CID42634857
Molecular FormulaC7H6F2O3S
Molecular Weight208.19 g/mol
Exact Mass208.00
IUPAC Name(3,4-difluorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C7H6F2O3S/c1-13(10,11)12-5-2-3-6(8)7(9)4-5/h2-4H,1H3
InChIKeyLXKPOTBIGGZECC-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
(3,4-difluorophenyl) 2-chlorobenzenesulfonate
CID 26943968
(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746589
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate
CID 121271151
[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate
CID 124928407
(4-hydroxyphenyl) methanesulfonate
CID 572998

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) methanesulfonate?
The IUPAC name of (3,4-difluorophenyl) methanesulfonate (CID 42634857) is (3,4-difluorophenyl) methanesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) methanesulfonate?
The canonical SMILES for (3,4-difluorophenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl) methanesulfonate?
The InChIKey is LXKPOTBIGGZECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O3S/c1-13(10,11)12-5-2-3-6(8)7(9)4-5/h2-4H,1H3.
What are the key properties of (3,4-difluorophenyl) methanesulfonate?
(3,4-difluorophenyl) methanesulfonate has a molecular weight of 208.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) methanesulfonate is sourced from PubChem (CID 42634857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).