1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

About 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 146557959) has the molecular formula C25H25F2NO8S2 and a molecular weight of 569.60 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name	1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID	146557959
Molecular Formula	C25H25F2NO8S2
Molecular Weight	569.60 g/mol
Exact Mass	569.10
IUPAC Name	1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILES	CC(C)N1C(=O)C2C3SC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
InChI	InChI=1S/C25H25F2NO8S2/c1-11(2)28-18-19(36-23(30)15-9-8-13-6-4-5-7-14(13)10-15)21-17(16(22(28)29)20(18)37-21)24(31)35-12(3)25(26,27)38(32,33)34/h4-12,16-21H,1-3H3,(H,32,33,34)
InChIKey	PBKRHBDUUVLHMB-UHFFFAOYSA-N
XLogP	3.13
TPSA	127.28 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (CID 146557959) is 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is CC(C)N1C(=O)C2C3SC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is PBKRHBDUUVLHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO8S2/c1-11(2)28-18-19(36-23(30)15-9-8-13-6-4-5-7-14(13)10-15)21-17(16(22(28)29)20(18)37-21)24(31)35-12(3)25(26,27)38(32,33)34/h4-12,16-21H,1-3H3,(H,32,33,34).

What are the key properties of 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?

1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 569.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 146557959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).