3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride

C30H15ClF14O6S — CID 126541878

IUPAC3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride
SMILESO=C(/C=C(\O)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2-c2ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H15ClF14O6S/c31-52(50,51)18-9-10-19(14-1-5-16(6-2-14)21(46)12-23(48)25(32,33)27(36,37)29(40,41)42)20(11-18)15-3-7-17(8-4-15)22(47)13-24(49)26(34,35)28(38,39)30(43,44)45/h1-13,46-47H/b21-12-,22-13-
InChIKeyJLHWPKIAFPKXMT-HDSGJDLKSA-N
MW804.94 g/mol
LogP9.55
Rot. Bonds11

About 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride

3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride (PubChem CID 126541878) has the molecular formula C30H15ClF14O6S and a molecular weight of 804.94 g/mol. Its IUPAC name is 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride
PubChem CID126541878
Molecular FormulaC30H15ClF14O6S
Molecular Weight804.94 g/mol
Exact Mass804.01
IUPAC Name3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride
SMILESO=C(/C=C(\O)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2-c2ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H15ClF14O6S/c31-52(50,51)18-9-10-19(14-1-5-16(6-2-14)21(46)12-23(48)25(32,33)27(36,37)29(40,41)42)20(11-18)15-3-7-17(8-4-15)22(47)13-24(49)26(34,35)28(38,39)30(43,44)45/h1-13,46-47H/b21-12-,22-13-
InChIKeyJLHWPKIAFPKXMT-HDSGJDLKSA-N
XLogP9.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-bis[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)phenyl]-N-(3-hydroxypropyl)benzenesulfonamide
CID 11411848
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxohex-1-en-1-olate
CID 23708697
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
4-(4-fluorophenyl)-3-methylbenzenesulfonyl chloride
CID 82307548
(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
CID 7147433
2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
CID 89486117
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
2-(4-chlorophenyl)-5-(trifluoromethylsulfonyl)benzoic acid
CID 68802793
4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
CID 174583563
N'-[(E)-5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl]benzenesulfonohydrazide
CID 126369506
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride?
The IUPAC name of 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride (CID 126541878) is 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride.
What is the SMILES notation for 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride?
The canonical SMILES for 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride is O=C(/C=C(\O)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2-c2ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride?
The InChIKey is JLHWPKIAFPKXMT-HDSGJDLKSA-N. The full InChI is InChI=1S/C30H15ClF14O6S/c31-52(50,51)18-9-10-19(14-1-5-16(6-2-14)21(46)12-23(48)25(32,33)27(36,37)29(40,41)42)20(11-18)15-3-7-17(8-4-15)22(47)13-24(49)26(34,35)28(38,39)30(43,44)45/h1-13,46-47H/b21-12-,22-13-.
What are the key properties of 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride?
3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride has a molecular weight of 804.94 g/mol, XLogP of 9.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-[(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-3-oxohex-1-enyl]phenyl]benzenesulfonyl chloride is sourced from PubChem (CID 126541878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).