disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate

C39H22F6Na2O15S4 — CID 161320324

IUPACdisodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate
SMILESO=C(c1ccc(F)c(S(=O)(=O)O)c1)c1ccc(F)c(S(=O)(=O)O)c1.O=C(c1ccc(F)c(S(=O)(=O)[O-])c1)c1ccc(F)c(S(=O)(=O)[O-])c1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+].[Na+]
InChIInChI=1S/2C13H8F2O7S2.C13H8F2O.2Na/c2*14-9-3-1-7(5-11(9)23(17,18)19)13(16)8-2-4-10(15)12(6-8)24(20,21)22;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;;/h2*1-6H,(H,17,18,19)(H,20,21,22);1-8H;;/q;;;2*+1/p-2
InChIKeyVKBBOYVYMILRPQ-UHFFFAOYSA-L
MW1018.83 g/mol
LogP-0.10
Rot. Bonds10

About disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate

disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate (PubChem CID 161320324) has the molecular formula C39H22F6Na2O15S4 and a molecular weight of 1018.83 g/mol. Its IUPAC name is disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate
PubChem CID161320324
Molecular FormulaC39H22F6Na2O15S4
Molecular Weight1018.83 g/mol
Exact Mass1017.95
IUPAC Namedisodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate
SMILESO=C(c1ccc(F)c(S(=O)(=O)O)c1)c1ccc(F)c(S(=O)(=O)O)c1.O=C(c1ccc(F)c(S(=O)(=O)[O-])c1)c1ccc(F)c(S(=O)(=O)[O-])c1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+].[Na+]
InChIInChI=1S/2C13H8F2O7S2.C13H8F2O.2Na/c2*14-9-3-1-7(5-11(9)23(17,18)19)13(16)8-2-4-10(15)12(6-8)24(20,21)22;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;;/h2*1-6H,(H,17,18,19)(H,20,21,22);1-8H;;/q;;;2*+1/p-2
InChIKeyVKBBOYVYMILRPQ-UHFFFAOYSA-L
XLogP-0.10
TPSA274.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.83
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorobenzoyl)benzenesulfonic acid
CID 139945300
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid
CID 58852631
2-fluoro-5-(4-fluorobenzoyl)benzenesulfinate
CID 91514972
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
CID 131852252
CID 131852252
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
5-(4-fluorobenzoyl)benzene-1,3-disulfonyl fluoride
CID 87194991
potassium 4-(4-fluorobenzoyl)phenolate
CID 102457690
4-chloro-N-[4-(4-fluorobenzoyl)phenyl]benzenesulfonamide
CID 1375859
[3-[3-(4-fluorobenzoyl)phenyl]phenyl]-(4-fluorophenyl)methanone
CID 71341049

Frequently Asked Questions

What is the IUPAC name of disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate?
The IUPAC name of disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate (CID 161320324) is disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate.
What is the SMILES notation for disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate?
The canonical SMILES for disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate is O=C(c1ccc(F)c(S(=O)(=O)O)c1)c1ccc(F)c(S(=O)(=O)O)c1.O=C(c1ccc(F)c(S(=O)(=O)[O-])c1)c1ccc(F)c(S(=O)(=O)[O-])c1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+].[Na+].
What is the InChIKey of disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate?
The InChIKey is VKBBOYVYMILRPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H8F2O7S2.C13H8F2O.2Na/c2*14-9-3-1-7(5-11(9)23(17,18)19)13(16)8-2-4-10(15)12(6-8)24(20,21)22;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;;/h2*1-6H,(H,17,18,19)(H,20,21,22);1-8H;;/q;;;2*+1/p-2.
What are the key properties of disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate?
disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate has a molecular weight of 1018.83 g/mol, XLogP of -0.10, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(4-fluorophenyl)methanone;2-fluoro-5-(4-fluoro-3-sulfobenzoyl)benzenesulfonic acid;2-fluoro-5-(4-fluoro-3-sulfonatobenzoyl)benzenesulfonate is sourced from PubChem (CID 161320324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).