[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid

C16H16FNO5S — CID 135383298

IUPAC[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid
SMILESO=S(=O)(O)NC[C@H]1OC(c2ccccc2)O[C@@H]1c1ccccc1F
InChIInChI=1S/C16H16FNO5S/c17-13-9-5-4-8-12(13)15-14(10-18-24(19,20)21)22-16(23-15)11-6-2-1-3-7-11/h1-9,14-16,18H,10H2,(H,19,20,21)/t14-,15-,16?/m1/s1
InChIKeyYVNDTKXCQNAUGD-YGFGXBMJSA-N
MW353.37 g/mol
LogP2.37
Rot. Bonds5

About [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid

[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid (PubChem CID 135383298) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid.

Molecular Properties

Compound Name[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid
PubChem CID135383298
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid
SMILESO=S(=O)(O)NC[C@H]1OC(c2ccccc2)O[C@@H]1c1ccccc1F
InChIInChI=1S/C16H16FNO5S/c17-13-9-5-4-8-12(13)15-14(10-18-24(19,20)21)22-16(23-15)11-6-2-1-3-7-11/h1-9,14-16,18H,10H2,(H,19,20,21)/t14-,15-,16?/m1/s1
InChIKeyYVNDTKXCQNAUGD-YGFGXBMJSA-N
XLogP2.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid?
The IUPAC name of [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid (CID 135383298) is [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid.
What is the SMILES notation for [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid?
The canonical SMILES for [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid is O=S(=O)(O)NC[C@H]1OC(c2ccccc2)O[C@@H]1c1ccccc1F.
What is the InChIKey of [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid?
The InChIKey is YVNDTKXCQNAUGD-YGFGXBMJSA-N. The full InChI is InChI=1S/C16H16FNO5S/c17-13-9-5-4-8-12(13)15-14(10-18-24(19,20)21)22-16(23-15)11-6-2-1-3-7-11/h1-9,14-16,18H,10H2,(H,19,20,21)/t14-,15-,16?/m1/s1.
What are the key properties of [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid?
[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid has a molecular weight of 353.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid is sourced from PubChem (CID 135383298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).