(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate

C14H10ClF3O4S — CID 26948780

IUPAC(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10ClF3O4S/c1-21-9-3-2-4-10(7-9)22-23(19,20)11-5-6-13(15)12(8-11)14(16,17)18/h2-8H,1H3
InChIKeyZBTBPJYWHJQVBV-UHFFFAOYSA-N
MW366.74 g/mol
LogP4.14
Rot. Bonds4

About (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate

(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate (PubChem CID 26948780) has the molecular formula C14H10ClF3O4S and a molecular weight of 366.74 g/mol. Its IUPAC name is (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate
PubChem CID26948780
Molecular FormulaC14H10ClF3O4S
Molecular Weight366.74 g/mol
Exact Mass365.99
IUPAC Name(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10ClF3O4S/c1-21-9-3-2-4-10(7-9)22-23(19,20)11-5-6-13(15)12(8-11)14(16,17)18/h2-8H,1H3
InChIKeyZBTBPJYWHJQVBV-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.74
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 134017333
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
phenyl 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746551
(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate
CID 71902122
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42983013
1-chlorosulfonyloxy-3-methoxybenzene
CID 55280544
(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746589
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)sulfonylpiperidine
CID 90592088

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate (CID 26948780) is (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate is COc1cccc(OS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZBTBPJYWHJQVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O4S/c1-21-9-3-2-4-10(7-9)22-23(19,20)11-5-6-13(15)12(8-11)14(16,17)18/h2-8H,1H3.
What are the key properties of (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate?
(3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 366.74 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 4-chloro-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 26948780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).