benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate

C27H22FNO6S2 — CID 132523277

IUPACbenzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
SMILESO=C(OCc1ccccc1)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H22FNO6S2/c28-27(23-15-7-2-8-16-23,26(30)35-21-22-13-5-1-6-14-22)29(36(31,32)24-17-9-3-10-18-24)37(33,34)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyPWCIHPBVYINEEF-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.63
Rot. Bonds9

About benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate

benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate (PubChem CID 132523277) has the molecular formula C27H22FNO6S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate.

Molecular Properties

Compound Namebenzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
PubChem CID132523277
Molecular FormulaC27H22FNO6S2
Molecular Weight539.61 g/mol
Exact Mass539.09
IUPAC Namebenzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
SMILESO=C(OCc1ccccc1)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H22FNO6S2/c28-27(23-15-7-2-8-16-23,26(30)35-21-22-13-5-1-6-14-22)29(36(31,32)24-17-9-3-10-18-24)37(33,34)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyPWCIHPBVYINEEF-UHFFFAOYSA-N
XLogP4.63
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The IUPAC name of benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate (CID 132523277) is benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate.
What is the SMILES notation for benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The canonical SMILES for benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate is O=C(OCc1ccccc1)C(F)(c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
The InChIKey is PWCIHPBVYINEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO6S2/c28-27(23-15-7-2-8-16-23,26(30)35-21-22-13-5-1-6-14-22)29(36(31,32)24-17-9-3-10-18-24)37(33,34)25-19-11-4-12-20-25/h1-20H,21H2.
What are the key properties of benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate?
benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate has a molecular weight of 539.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate is sourced from PubChem (CID 132523277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).