2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid

C34H31ClF6N2O13S3 — CID 159908819

IUPAC2-[4-(benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid
SMILESCC1=C(C=CC(=C1)NS(=O)(=O)C2=CC=CC=C2)CC(=O)O.CC1=C(C=CC(=C1)NS(=O)(=O)C(F)(F)F)CC(=O)O.C1=CC(=C(C=C1OS(=O)(=O)C(F)(F)F)Cl)CC(=O)O
InChIInChI=1S/C15H15NO4S.C10H10F3NO4S.C9H6ClF3O5S/c1-11-9-13(8-7-12(11)10-15(17)18)16-21(19,20)14-5-3-2-4-6-14;1-6-4-8(3-2-7(6)5-9(15)16)14-19(17,18)10(11,12)13;10-7-4-6(2-1-5(7)3-8(14)15)18-19(16,17)9(11,12)13/h2-9,16H,10H2,1H3,(H,17,18);2-4,14H,5H2,1H3,(H,15,16);1-2,4H,3H2,(H,14,15)
InChIKeyNWXNDUKDFUKJOZ-UHFFFAOYSA-N
MW921.30 g/mol
LogP—
Rot. Bonds13

About 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid

2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid (PubChem CID 159908819) has the molecular formula C34H31ClF6N2O13S3 and a molecular weight of 921.30 g/mol. Its IUPAC name is 2-[4-(benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid
PubChem CID159908819
Molecular FormulaC34H31ClF6N2O13S3
Molecular Weight921.30 g/mol
Exact Mass920.06
IUPAC Name2-[4-(benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid
SMILESCC1=C(C=CC(=C1)NS(=O)(=O)C2=CC=CC=C2)CC(=O)O.CC1=C(C=CC(=C1)NS(=O)(=O)C(F)(F)F)CC(=O)O.C1=CC(=C(C=C1OS(=O)(=O)C(F)(F)F)Cl)CC(=O)O
InChIInChI=1S/C15H15NO4S.C10H10F3NO4S.C9H6ClF3O5S/c1-11-9-13(8-7-12(11)10-15(17)18)16-21(19,20)14-5-3-2-4-6-14;1-6-4-8(3-2-7(6)5-9(15)16)14-19(17,18)10(11,12)13;10-7-4-6(2-1-5(7)3-8(14)15)18-19(16,17)9(11,12)13/h2-9,16H,10H2,1H3,(H,17,18);2-4,14H,5H2,1H3,(H,15,16);1-2,4H,3H2,(H,14,15)
InChIKeyNWXNDUKDFUKJOZ-UHFFFAOYSA-N
XLogP—
TPSA273.00 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms59
Complexity1310

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid (CID 159908819) is 2-[4-(benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid is CC1=C(C=CC(=C1)NS(=O)(=O)C2=CC=CC=C2)CC(=O)O.CC1=C(C=CC(=C1)NS(=O)(=O)C(F)(F)F)CC(=O)O.C1=CC(=C(C=C1OS(=O)(=O)C(F)(F)F)Cl)CC(=O)O.
What is the InChIKey of 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid?
The InChIKey is NWXNDUKDFUKJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S.C10H10F3NO4S.C9H6ClF3O5S/c1-11-9-13(8-7-12(11)10-15(17)18)16-21(19,20)14-5-3-2-4-6-14;1-6-4-8(3-2-7(6)5-9(15)16)14-19(17,18)10(11,12)13;10-7-4-6(2-1-5(7)3-8(14)15)18-19(16,17)9(11,12)13/h2-9,16H,10H2,1H3,(H,17,18);2-4,14H,5H2,1H3,(H,15,16);1-2,4H,3H2,(H,14,15).
What are the key properties of 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid?
2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid has a molecular weight of 921.30 g/mol, XLogP of not available, 13 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(Benzenesulfonamido)-2-methylphenyl]acetic acid;2-[2-chloro-4-(trifluoromethylsulfonyloxy)phenyl]acetic acid;2-[2-methyl-4-(trifluoromethylsulfonylamino)phenyl]acetic acid is sourced from PubChem (CID 159908819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).