(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate

C13H7ClF3NO5S — CID 7938033

IUPAC(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H7ClF3NO5S/c14-8-1-6-12(11(7-8)13(15,16)17)24(21,22)23-10-4-2-9(3-5-10)18(19)20/h1-7H
InChIKeyLMJCBEHNQKIXFQ-UHFFFAOYSA-N
MW381.72 g/mol
LogP4.03
Rot. Bonds4

About (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate

(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate (PubChem CID 7938033) has the molecular formula C13H7ClF3NO5S and a molecular weight of 381.72 g/mol. Its IUPAC name is (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
PubChem CID7938033
Molecular FormulaC13H7ClF3NO5S
Molecular Weight381.72 g/mol
Exact Mass380.97
IUPAC Name(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H7ClF3NO5S/c14-8-1-6-12(11(7-8)13(15,16)17)24(21,22)23-10-4-2-9(3-5-10)18(19)20/h1-7H
InChIKeyLMJCBEHNQKIXFQ-UHFFFAOYSA-N
XLogP4.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938264
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate
CID 173094933
(2,6-dichloro-4-nitrophenyl) [4-(trifluoromethyl)phenyl] sulfate
CID 118555564
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
4-chloro-2-(trifluoromethyl)benzenesulfonohydrazide
CID 43476927

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate (CID 7938033) is (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate is O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is LMJCBEHNQKIXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO5S/c14-8-1-6-12(11(7-8)13(15,16)17)24(21,22)23-10-4-2-9(3-5-10)18(19)20/h1-7H.
What are the key properties of (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 381.72 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 7938033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).