4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid

C14H9ClF3NO5S — CID 174963568

IUPAC4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1Cc1c(Cl)ccc(S(=O)(=O)O)c1C(F)(F)F
InChIInChI=1S/C14H9ClF3NO5S/c15-10-5-6-12(25(22,23)24)13(14(16,17)18)9(10)7-8-3-1-2-4-11(8)19(20)21/h1-6H,7H2,(H,22,23,24)
InChIKeyYFACKQVCMILLHT-UHFFFAOYSA-N
MW395.74 g/mol
LogP4.10
Rot. Bonds4

About 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid

4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 174963568) has the molecular formula C14H9ClF3NO5S and a molecular weight of 395.74 g/mol. Its IUPAC name is 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid
PubChem CID174963568
Molecular FormulaC14H9ClF3NO5S
Molecular Weight395.74 g/mol
Exact Mass394.98
IUPAC Name4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid
SMILESO=[N+]([O-])c1ccccc1Cc1c(Cl)ccc(S(=O)(=O)O)c1C(F)(F)F
InChIInChI=1S/C14H9ClF3NO5S/c15-10-5-6-12(25(22,23)24)13(14(16,17)18)9(10)7-8-3-1-2-4-11(8)19(20)21/h1-6H,7H2,(H,22,23,24)
InChIKeyYFACKQVCMILLHT-UHFFFAOYSA-N
XLogP4.10
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
CID 107334851
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
(2-nitrophenyl)methanol
CID 11923
1-chloro-2-nitrobenzene;methanol
CID 157371441
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
2-(2-nitrophenyl)ethyl hydrogen sulfate
CID 87721452
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid (CID 174963568) is 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid is O=[N+]([O-])c1ccccc1Cc1c(Cl)ccc(S(=O)(=O)O)c1C(F)(F)F.
What is the InChIKey of 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is YFACKQVCMILLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO5S/c15-10-5-6-12(25(22,23)24)13(14(16,17)18)9(10)7-8-3-1-2-4-11(8)19(20)21/h1-6H,7H2,(H,22,23,24).
What are the key properties of 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid?
4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 395.74 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 174963568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).