(6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol

C20H17F2NO4S — CID 58950326

IUPAC(6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@@]23CC[C@@H](O)C[C@@H]2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C20H17F2NO4S/c1-23-13-2-4-15(5-3-13)28(25,26)20-9-8-14(24)10-12(20)11-27-19-17(22)7-6-16(21)18(19)20/h2-7,12,14,24H,8-11H2/t12-,14-,20+/m1/s1
InChIKeyJTFHPSSFKXOVFG-ZGLRSVDFSA-N
MW405.42 g/mol
LogP3.74
Rot. Bonds2

About (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol

(6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol (PubChem CID 58950326) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol.

Molecular Properties

Compound Name(6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
PubChem CID58950326
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name(6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@@]23CC[C@@H](O)C[C@@H]2COc2c(F)ccc(F)c23)cc1
InChIInChI=1S/C20H17F2NO4S/c1-23-13-2-4-15(5-3-13)28(25,26)20-9-8-14(24)10-12(20)11-27-19-17(22)7-6-16(21)18(19)20/h2-7,12,14,24H,8-11H2/t12-,14-,20+/m1/s1
InChIKeyJTFHPSSFKXOVFG-ZGLRSVDFSA-N
XLogP3.74
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The IUPAC name of (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol (CID 58950326) is (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol.
What is the SMILES notation for (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The canonical SMILES for (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol is [C-]#[N+]c1ccc(S(=O)(=O)[C@@]23CC[C@@H](O)C[C@@H]2COc2c(F)ccc(F)c23)cc1.
What is the InChIKey of (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The InChIKey is JTFHPSSFKXOVFG-ZGLRSVDFSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-23-13-2-4-15(5-3-13)28(25,26)20-9-8-14(24)10-12(20)11-27-19-17(22)7-6-16(21)18(19)20/h2-7,12,14,24H,8-11H2/t12-,14-,20+/m1/s1.
What are the key properties of (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
(6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol has a molecular weight of 405.42 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R,10aS)-1,4-difluoro-10a-(4-isocyanophenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol is sourced from PubChem (CID 58950326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).