(3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

C18H16FNO6S — CID 86713246

IUPAC(3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@@H]1OCC[C@H]21
InChIInChI=1S/C18H16FNO6S/c19-12-3-1-2-4-15(12)27(23,24)20-13-6-5-11-10-7-8-25-14(10)9-26-17(11)16(13)18(21)22/h1-6,10,14,20H,7-9H2,(H,21,22)/t10-,14+/m1/s1
InChIKeyAIZXWZLRMGHLIX-YGRLFVJLSA-N
MW393.39 g/mol
LogP2.59
Rot. Bonds4

About (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

(3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (PubChem CID 86713246) has the molecular formula C18H16FNO6S and a molecular weight of 393.39 g/mol. Its IUPAC name is (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
PubChem CID86713246
Molecular FormulaC18H16FNO6S
Molecular Weight393.39 g/mol
Exact Mass393.07
IUPAC Name(3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@@H]1OCC[C@H]21
InChIInChI=1S/C18H16FNO6S/c19-12-3-1-2-4-15(12)27(23,24)20-13-6-5-11-10-7-8-25-14(10)9-26-17(11)16(13)18(21)22/h1-6,10,14,20H,7-9H2,(H,21,22)/t10-,14+/m1/s1
InChIKeyAIZXWZLRMGHLIX-YGRLFVJLSA-N
XLogP2.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The IUPAC name of (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (CID 86713246) is (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The canonical SMILES for (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OC[C@@H]1OCC[C@H]21.
What is the InChIKey of (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The InChIKey is AIZXWZLRMGHLIX-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H16FNO6S/c19-12-3-1-2-4-15(12)27(23,24)20-13-6-5-11-10-7-8-25-14(10)9-26-17(11)16(13)18(21)22/h1-6,10,14,20H,7-9H2,(H,21,22)/t10-,14+/m1/s1.
What are the key properties of (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
(3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is sourced from PubChem (CID 86713246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).