3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide

C10H14F2N2O5S2 — CID 107483497

IUPAC3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)N(CCO)CC(F)F)c1
InChIInChI=1S/C10H14F2N2O5S2/c11-10(12)7-14(4-5-15)21(18,19)9-3-1-2-8(6-9)20(13,16)17/h1-3,6,10,15H,4-5,7H2,(H2,13,16,17)
InChIKeyXAJOHMPJTPVQOX-UHFFFAOYSA-N
MW344.36 g/mol
LogP-0.42
Rot. Bonds7

About 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide

3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide (PubChem CID 107483497) has the molecular formula C10H14F2N2O5S2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide
PubChem CID107483497
Molecular FormulaC10H14F2N2O5S2
Molecular Weight344.36 g/mol
Exact Mass344.03
IUPAC Name3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)N(CCO)CC(F)F)c1
InChIInChI=1S/C10H14F2N2O5S2/c11-10(12)7-14(4-5-15)21(18,19)9-3-1-2-8(6-9)20(13,16)17/h1-3,6,10,15H,4-5,7H2,(H2,13,16,17)
InChIKeyXAJOHMPJTPVQOX-UHFFFAOYSA-N
XLogP-0.42
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide (CID 107483497) is 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)N(CCO)CC(F)F)c1.
What is the InChIKey of 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide?
The InChIKey is XAJOHMPJTPVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O5S2/c11-10(12)7-14(4-5-15)21(18,19)9-3-1-2-8(6-9)20(13,16)17/h1-3,6,10,15H,4-5,7H2,(H2,13,16,17).
What are the key properties of 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide?
3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide has a molecular weight of 344.36 g/mol, XLogP of -0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-difluoroethyl)-3-N-(2-hydroxyethyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 107483497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).