(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate

C13H10F2O5S2 — CID 31534432

IUPAC(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C13H10F2O5S2/c1-21(16,17)10-3-5-11(6-4-10)22(18,19)20-9-2-7-12(14)13(15)8-9/h2-8H,1H3
InChIKeyLLPZHNGGCHDEDU-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.14
Rot. Bonds4

About (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate

(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate (PubChem CID 31534432) has the molecular formula C13H10F2O5S2 and a molecular weight of 348.35 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
PubChem CID31534432
Molecular FormulaC13H10F2O5S2
Molecular Weight348.35 g/mol
Exact Mass347.99
IUPAC Name(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C13H10F2O5S2/c1-21(16,17)10-3-5-11(6-4-10)22(18,19)20-9-2-7-12(14)13(15)8-9/h2-8H,1H3
InChIKeyLLPZHNGGCHDEDU-UHFFFAOYSA-N
XLogP2.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) methanesulfonate
CID 42634857
(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746589
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
CID 55681662
(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate
CID 3728544
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
(3,4-difluorophenyl) 2-chlorobenzenesulfonate
CID 26943968
(3-cyanophenyl) 3,4-difluorobenzenesulfonate
CID 51169234
4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
CID 61086005
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate?
The IUPAC name of (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate (CID 31534432) is (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate?
The InChIKey is LLPZHNGGCHDEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O5S2/c1-21(16,17)10-3-5-11(6-4-10)22(18,19)20-9-2-7-12(14)13(15)8-9/h2-8H,1H3.
What are the key properties of (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate?
(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate has a molecular weight of 348.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 31534432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).