4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride

C26H14Cl4F6O4S2 — CID 162262114

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.O=S(=O)(Cl)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C14H7ClF6O2S.C12H7Cl3O2S/c15-24(22,23)12-3-1-8(2-4-12)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21;13-10-5-9(6-11(14)7-10)8-1-3-12(4-2-8)18(15,16)17/h1-7H;1-7H
InChIKeyZZJWPHTYPYYCKA-UHFFFAOYSA-N
MW710.33 g/mol
LogP9.91
Rot. Bonds4

About 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride

4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride (PubChem CID 162262114) has the molecular formula C26H14Cl4F6O4S2 and a molecular weight of 710.33 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride
PubChem CID162262114
Molecular FormulaC26H14Cl4F6O4S2
Molecular Weight710.33 g/mol
Exact Mass707.90
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.O=S(=O)(Cl)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C14H7ClF6O2S.C12H7Cl3O2S/c15-24(22,23)12-3-1-8(2-4-12)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21;13-10-5-9(6-11(14)7-10)8-1-3-12(4-2-8)18(15,16)17/h1-7H;1-7H
InChIKeyZZJWPHTYPYYCKA-UHFFFAOYSA-N
XLogP9.91
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.33
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride (CID 162262114) is 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.O=S(=O)(Cl)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride?
The InChIKey is ZZJWPHTYPYYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF6O2S.C12H7Cl3O2S/c15-24(22,23)12-3-1-8(2-4-12)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21;13-10-5-9(6-11(14)7-10)8-1-3-12(4-2-8)18(15,16)17/h1-7H;1-7H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride?
4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride has a molecular weight of 710.33 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride;4-(3,5-dichlorophenyl)benzenesulfonyl chloride is sourced from PubChem (CID 162262114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).