sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride

C15H13F2NaO5S — CID 173069653

IUPACsodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.[H-].[Na+]
InChIInChI=1S/C15H12F2O5S.Na.H/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;;/h1-9H,10H2,(H,19,20,21);;/q;+1;-1
InChIKeySWOIDWFVVCKFHX-UHFFFAOYSA-N
MW366.32 g/mol
LogP0.11
Rot. Bonds5

About sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride

sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride (PubChem CID 173069653) has the molecular formula C15H13F2NaO5S and a molecular weight of 366.32 g/mol. Its IUPAC name is sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
PubChem CID173069653
Molecular FormulaC15H13F2NaO5S
Molecular Weight366.32 g/mol
Exact Mass366.03
IUPAC Namesodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.[H-].[Na+]
InChIInChI=1S/C15H12F2O5S.Na.H/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;;/h1-9H,10H2,(H,19,20,21);;/q;+1;-1
InChIKeySWOIDWFVVCKFHX-UHFFFAOYSA-N
XLogP0.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride
CID 159485437
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
sodium;hydride;4-phenylbenzoic acid
CID 173392993

Frequently Asked Questions

What is the IUPAC name of sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride?
The IUPAC name of sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride (CID 173069653) is sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride.
What is the SMILES notation for sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride?
The canonical SMILES for sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride is O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride?
The InChIKey is SWOIDWFVVCKFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O5S.Na.H/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;;/h1-9H,10H2,(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride?
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride has a molecular weight of 366.32 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride is sourced from PubChem (CID 173069653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).