disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride

C36H38ClF4NNa2O10S2 — CID 159485437

IUPACdisodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride
SMILESCCN(CC)CC.O=C(Cl)c1ccc(-c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)CO.[Na+].[Na+]
InChIInChI=1S/C15H12F2O5S.C13H9ClO.C6H15N.C2H4F2O4S.2Na/c16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-4-7(5-2)6-3;3-2(4,1-5)9(6,7)8;;/h1-9H,10H2,(H,19,20,21);1-9H;4-6H2,1-3H3;5H,1H2,(H,6,7,8);;/q;;;;2*+1/p-2
InChIKeyLXNDTOMUNJEXKO-UHFFFAOYSA-L
MW866.26 g/mol
LogP0.85
Rot. Bonds12

About disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride

disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride (PubChem CID 159485437) has the molecular formula C36H38ClF4NNa2O10S2 and a molecular weight of 866.26 g/mol. Its IUPAC name is disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride.

Molecular Properties

Compound Namedisodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride
PubChem CID159485437
Molecular FormulaC36H38ClF4NNa2O10S2
Molecular Weight866.26 g/mol
Exact Mass865.14
IUPAC Namedisodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride
SMILESCCN(CC)CC.O=C(Cl)c1ccc(-c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)CO.[Na+].[Na+]
InChIInChI=1S/C15H12F2O5S.C13H9ClO.C6H15N.C2H4F2O4S.2Na/c16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-4-7(5-2)6-3;3-2(4,1-5)9(6,7)8;;/h1-9H,10H2,(H,19,20,21);1-9H;4-6H2,1-3H3;5H,1H2,(H,6,7,8);;/q;;;;2*+1/p-2
InChIKeyLXNDTOMUNJEXKO-UHFFFAOYSA-L
XLogP0.85
TPSA181.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 155610362
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
CID 155610354
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
CID 161445701
4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid
CID 154714226
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553

Frequently Asked Questions

What is the IUPAC name of disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride?
The IUPAC name of disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride (CID 159485437) is disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride.
What is the SMILES notation for disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride?
The canonical SMILES for disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride is CCN(CC)CC.O=C(Cl)c1ccc(-c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(-c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)CO.[Na+].[Na+].
What is the InChIKey of disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride?
The InChIKey is LXNDTOMUNJEXKO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H12F2O5S.C13H9ClO.C6H15N.C2H4F2O4S.2Na/c16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-4-7(5-2)6-3;3-2(4,1-5)9(6,7)8;;/h1-9H,10H2,(H,19,20,21);1-9H;4-6H2,1-3H3;5H,1H2,(H,6,7,8);;/q;;;;2*+1/p-2.
What are the key properties of disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride?
disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride has a molecular weight of 866.26 g/mol, XLogP of 0.85, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride is sourced from PubChem (CID 159485437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).