10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C22H21ClF2O4S — CID 67006734

IUPAC10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESC=CCOC1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1
InChIInChI=1S/C22H21ClF2O4S/c1-2-11-28-16-9-10-22(30(26,27)17-5-3-15(23)4-6-17)14(12-16)13-29-21-19(25)8-7-18(24)20(21)22/h2-8,14,16H,1,9-13H2
InChIKeyXILBJAXTMIXXBZ-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.05
Rot. Bonds5

About 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 67006734) has the molecular formula C22H21ClF2O4S and a molecular weight of 454.92 g/mol. Its IUPAC name is 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID67006734
Molecular FormulaC22H21ClF2O4S
Molecular Weight454.92 g/mol
Exact Mass454.08
IUPAC Name10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESC=CCOC1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1
InChIInChI=1S/C22H21ClF2O4S/c1-2-11-28-16-9-10-22(30(26,27)17-5-3-15(23)4-6-17)14(12-16)13-29-21-19(25)8-7-18(24)20(21)22/h2-8,14,16H,1,9-13H2
InChIKeyXILBJAXTMIXXBZ-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 67006734) is 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is C=CCOC1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1.
What is the InChIKey of 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is XILBJAXTMIXXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2O4S/c1-2-11-28-16-9-10-22(30(26,27)17-5-3-15(23)4-6-17)14(12-16)13-29-21-19(25)8-7-18(24)20(21)22/h2-8,14,16H,1,9-13H2.
What are the key properties of 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 454.92 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-prop-2-enoxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 67006734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).