3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride

C20H15Cl2FNO4S- — CID 20832477

IUPAC3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(/C=C/C=C/C=C/C=C/c2ccc(N([O-])O)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2FNO4S/c21-19-13-17(24(25)26)11-9-15(19)7-5-3-1-2-4-6-8-16-10-12-18(14-20(16)22)29(23,27)28/h1-14,25H/q-1/b3-1+,4-2+,7-5+,8-6+
InChIKeyIXVUFIOUGJWLLI-QEQQUMNJSA-N
MW455.31 g/mol
LogP6.18
Rot. Bonds7

About 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride

3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride (PubChem CID 20832477) has the molecular formula C20H15Cl2FNO4S- and a molecular weight of 455.31 g/mol. Its IUPAC name is 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
PubChem CID20832477
Molecular FormulaC20H15Cl2FNO4S-
Molecular Weight455.31 g/mol
Exact Mass454.01
IUPAC Name3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(/C=C/C=C/C=C/C=C/c2ccc(N([O-])O)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H15Cl2FNO4S/c21-19-13-17(24(25)26)11-9-15(19)7-5-3-1-2-4-6-8-16-10-12-18(14-20(16)22)29(23,27)28/h1-14,25H/q-1/b3-1+,4-2+,7-5+,8-6+
InChIKeyIXVUFIOUGJWLLI-QEQQUMNJSA-N
XLogP6.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.31
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
The IUPAC name of 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride (CID 20832477) is 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(/C=C/C=C/C=C/C=C/c2ccc(N([O-])O)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
The InChIKey is IXVUFIOUGJWLLI-QEQQUMNJSA-N. The full InChI is InChI=1S/C20H15Cl2FNO4S/c21-19-13-17(24(25)26)11-9-15(19)7-5-3-1-2-4-6-8-16-10-12-18(14-20(16)22)29(23,27)28/h1-14,25H/q-1/b3-1+,4-2+,7-5+,8-6+.
What are the key properties of 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride?
3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride has a molecular weight of 455.31 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1E,3E,5E,7E)-8-[2-chloro-4-[hydroxy(oxido)amino]phenyl]octa-1,3,5,7-tetraenyl]benzenesulfonyl fluoride is sourced from PubChem (CID 20832477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).