methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate

C19H18FNO6S — CID 70984755

IUPACmethyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C19H18FNO6S/c1-25-19(22)17-14(21-28(23,24)16-5-3-2-4-13(16)20)7-6-12-11-8-9-26-15(11)10-27-18(12)17/h2-7,11,15,21H,8-10H2,1H3/t11-,15+/m0/s1
InChIKeyVATOFJCRIZBVNN-XHDPSFHLSA-N
MW407.42 g/mol
LogP2.68
Rot. Bonds4

About methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate

methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate (PubChem CID 70984755) has the molecular formula C19H18FNO6S and a molecular weight of 407.42 g/mol. Its IUPAC name is methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate
PubChem CID70984755
Molecular FormulaC19H18FNO6S
Molecular Weight407.42 g/mol
Exact Mass407.08
IUPAC Namemethyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C19H18FNO6S/c1-25-19(22)17-14(21-28(23,24)16-5-3-2-4-13(16)20)7-6-12-11-8-9-26-15(11)10-27-18(12)17/h2-7,11,15,21H,8-10H2,1H3/t11-,15+/m0/s1
InChIKeyVATOFJCRIZBVNN-XHDPSFHLSA-N
XLogP2.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate?
The IUPAC name of methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate (CID 70984755) is methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate.
What is the SMILES notation for methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate?
The canonical SMILES for methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@H]1OCC[C@@H]21.
What is the InChIKey of methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate?
The InChIKey is VATOFJCRIZBVNN-XHDPSFHLSA-N. The full InChI is InChI=1S/C19H18FNO6S/c1-25-19(22)17-14(21-28(23,24)16-5-3-2-4-13(16)20)7-6-12-11-8-9-26-15(11)10-27-18(12)17/h2-7,11,15,21H,8-10H2,1H3/t11-,15+/m0/s1.
What are the key properties of methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate?
methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate is sourced from PubChem (CID 70984755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).