disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate

C29H36F4Na2O17S3 — CID 160780375

IUPACdisodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1.O.O=C(O)C(F)(F)S(=O)(=O)[O-].O=C(OCCO)C(F)(F)S(=O)(=O)[O-].OCCOCc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C9H12O2.C7H8O3S.C7H8.C4H6F2O6S.C2H2F2O5S.2Na.H2O/c10-6-7-11-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7;5-4(6,13(9,10)11)3(8)12-2-1-7;3-2(4,1(5)6)10(7,8)9;;;/h1-5,10H,6-8H2;2-5H,1H3,(H,8,9,10);2-6H,1H3;7H,1-2H2,(H,9,10,11);(H,5,6)(H,7,8,9);;;1H2/q;;;;;2*+1;/p-2
InChIKeyZCEVIKYGRFJEFM-UHFFFAOYSA-L
MW874.76 g/mol
LogP-4.52
Rot. Bonds11

About disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate

disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate (PubChem CID 160780375) has the molecular formula C29H36F4Na2O17S3 and a molecular weight of 874.76 g/mol. Its IUPAC name is disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate.

Molecular Properties

Compound Namedisodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate
PubChem CID160780375
Molecular FormulaC29H36F4Na2O17S3
Molecular Weight874.76 g/mol
Exact Mass874.08
IUPAC Namedisodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1.O.O=C(O)C(F)(F)S(=O)(=O)[O-].O=C(OCCO)C(F)(F)S(=O)(=O)[O-].OCCOCc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C9H12O2.C7H8O3S.C7H8.C4H6F2O6S.C2H2F2O5S.2Na.H2O/c10-6-7-11-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7;5-4(6,13(9,10)11)3(8)12-2-1-7;3-2(4,1(5)6)10(7,8)9;;;/h1-5,10H,6-8H2;2-5H,1H3,(H,8,9,10);2-6H,1H3;7H,1-2H2,(H,9,10,11);(H,5,6)(H,7,8,9);;;1H2/q;;;;;2*+1;/p-2
InChIKeyZCEVIKYGRFJEFM-UHFFFAOYSA-L
XLogP-4.52
TPSA313.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.76
LogP ≤ 5-4.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate?
The IUPAC name of disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate (CID 160780375) is disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate.
What is the SMILES notation for disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate?
The canonical SMILES for disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1.O.O=C(O)C(F)(F)S(=O)(=O)[O-].O=C(OCCO)C(F)(F)S(=O)(=O)[O-].OCCOCc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate?
The InChIKey is ZCEVIKYGRFJEFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12O2.C7H8O3S.C7H8.C4H6F2O6S.C2H2F2O5S.2Na.H2O/c10-6-7-11-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7;5-4(6,13(9,10)11)3(8)12-2-1-7;3-2(4,1(5)6)10(7,8)9;;;/h1-5,10H,6-8H2;2-5H,1H3,(H,8,9,10);2-6H,1H3;7H,1-2H2,(H,9,10,11);(H,5,6)(H,7,8,9);;;1H2/q;;;;;2*+1;/p-2.
What are the key properties of disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate?
disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate has a molecular weight of 874.76 g/mol, XLogP of -4.52, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,1-difluoro-2-(2-hydroxyethoxy)-2-oxoethanesulfonate;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;4-methylbenzenesulfonic acid;2-phenylmethoxyethanol;toluene;hydrate is sourced from PubChem (CID 160780375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).