[4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate

C28H28Cl2F3O7PS — CID 74012304

IUPAC[4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(=CCc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H28Cl2F3O7PS/c29-23-10-6-21(7-11-23)26(22-8-12-24(30)13-9-22)2-1-18-42(37,38)19-17-39-25-14-3-20(4-15-25)5-16-27(28(31,32)33)40-41(34,35)36/h3-4,6-16,26H,1-2,5,17-19H2,(H2,34,35,36)
InChIKeyVPYICVMDJJNUJV-UHFFFAOYSA-N
MW667.47 g/mol
LogP7.50
Rot. Bonds14

About [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate

[4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate (PubChem CID 74012304) has the molecular formula C28H28Cl2F3O7PS and a molecular weight of 667.47 g/mol. Its IUPAC name is [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate
PubChem CID74012304
Molecular FormulaC28H28Cl2F3O7PS
Molecular Weight667.47 g/mol
Exact Mass666.06
IUPAC Name[4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(=CCc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H28Cl2F3O7PS/c29-23-10-6-21(7-11-23)26(22-8-12-24(30)13-9-22)2-1-18-42(37,38)19-17-39-25-14-3-20(4-15-25)5-16-27(28(31,32)33)40-41(34,35)36/h3-4,6-16,26H,1-2,5,17-19H2,(H2,34,35,36)
InChIKeyVPYICVMDJJNUJV-UHFFFAOYSA-N
XLogP7.50
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.47
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 57079381
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CID 158102388
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CID 82534886
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2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?
The IUPAC name of [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate (CID 74012304) is [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate.
What is the SMILES notation for [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?
The canonical SMILES for [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate is O=P(O)(O)OC(=CCc1ccc(OCCS(=O)(=O)CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?
The InChIKey is VPYICVMDJJNUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3O7PS/c29-23-10-6-21(7-11-23)26(22-8-12-24(30)13-9-22)2-1-18-42(37,38)19-17-39-25-14-3-20(4-15-25)5-16-27(28(31,32)33)40-41(34,35)36/h3-4,6-16,26H,1-2,5,17-19H2,(H2,34,35,36).
What are the key properties of [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate?
[4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate has a molecular weight of 667.47 g/mol, XLogP of 7.50, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate is sourced from PubChem (CID 74012304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).