[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate

C21H18Cl2F2O5S — CID 58950467

IUPAC[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate
SMILESO=C(Cl)OC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C21H18Cl2F2O5S/c22-13-3-5-14(6-4-13)31(27,28)21-9-1-2-12(10-30-20(23)26)15(21)11-29-19-17(25)8-7-16(24)18(19)21/h3-8,12,15H,1-2,9-11H2/t12-,15?,21-/m0/s1
InChIKeyHSLGHAMUPIGTDT-OPBJJKDRSA-N
MW491.34 g/mol
LogP5.47
Rot. Bonds4

About [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate

[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate (PubChem CID 58950467) has the molecular formula C21H18Cl2F2O5S and a molecular weight of 491.34 g/mol. Its IUPAC name is [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate.

Molecular Properties

Compound Name[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate
PubChem CID58950467
Molecular FormulaC21H18Cl2F2O5S
Molecular Weight491.34 g/mol
Exact Mass490.02
IUPAC Name[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate
SMILESO=C(Cl)OC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12
InChIInChI=1S/C21H18Cl2F2O5S/c22-13-3-5-14(6-4-13)31(27,28)21-9-1-2-12(10-30-20(23)26)15(21)11-29-19-17(25)8-7-16(24)18(19)21/h3-8,12,15H,1-2,9-11H2/t12-,15?,21-/m0/s1
InChIKeyHSLGHAMUPIGTDT-OPBJJKDRSA-N
XLogP5.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate?
The IUPAC name of [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate (CID 58950467) is [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate.
What is the SMILES notation for [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate?
The canonical SMILES for [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate is O=C(Cl)OC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.
What is the InChIKey of [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate?
The InChIKey is HSLGHAMUPIGTDT-OPBJJKDRSA-N. The full InChI is InChI=1S/C21H18Cl2F2O5S/c22-13-3-5-14(6-4-13)31(27,28)21-9-1-2-12(10-30-20(23)26)15(21)11-29-19-17(25)8-7-16(24)18(19)21/h3-8,12,15H,1-2,9-11H2/t12-,15?,21-/m0/s1.
What are the key properties of [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate?
[(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate has a molecular weight of 491.34 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl carbonochloridate is sourced from PubChem (CID 58950467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).