sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride

C22H9Br4ClF16NNaO9S2 — CID 158053425

IUPACsodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride
SMILESCC#N.O=S(=O)(Cl)c1cc(OC(F)(F)C(F)(F)Br)cc(OC(F)(F)C(F)(F)Br)c1.O=S(=O)([O-])c1cc(OC(F)(F)C(F)(F)Br)cc(OC(F)(F)C(F)(F)Br)c1.[Na+]
InChIInChI=1S/C10H3Br2ClF8O4S.C10H4Br2F8O5S.C2H3N.Na/c11-7(14,15)9(18,19)24-4-1-5(3-6(2-4)26(13,22)23)25-10(20,21)8(12,16)17;11-7(13,14)9(17,18)24-4-1-5(3-6(2-4)26(21,22)23)25-10(19,20)8(12,15)16;1-2-3;/h1-3H;1-3H,(H,21,22,23);1H3;/q;;;+1/p-1
InChIKeyFJTHWQFEDXTICC-UHFFFAOYSA-M
MW1177.47 g/mol
LogP7.58
Rot. Bonds14

About sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride

sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride (PubChem CID 158053425) has the molecular formula C22H9Br4ClF16NNaO9S2 and a molecular weight of 1177.47 g/mol. Its IUPAC name is sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Namesodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride
PubChem CID158053425
Molecular FormulaC22H9Br4ClF16NNaO9S2
Molecular Weight1177.47 g/mol
Exact Mass1172.58
IUPAC Namesodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride
SMILESCC#N.O=S(=O)(Cl)c1cc(OC(F)(F)C(F)(F)Br)cc(OC(F)(F)C(F)(F)Br)c1.O=S(=O)([O-])c1cc(OC(F)(F)C(F)(F)Br)cc(OC(F)(F)C(F)(F)Br)c1.[Na+]
InChIInChI=1S/C10H3Br2ClF8O4S.C10H4Br2F8O5S.C2H3N.Na/c11-7(14,15)9(18,19)24-4-1-5(3-6(2-4)26(13,22)23)25-10(20,21)8(12,16)17;11-7(13,14)9(17,18)24-4-1-5(3-6(2-4)26(21,22)23)25-10(19,20)8(12,15)16;1-2-3;/h1-3H;1-3H,(H,21,22,23);1H3;/q;;;+1/p-1
InChIKeyFJTHWQFEDXTICC-UHFFFAOYSA-M
XLogP7.58
TPSA152.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.47
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
The IUPAC name of sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride (CID 158053425) is sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride.
What is the SMILES notation for sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
The canonical SMILES for sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride is CC#N.O=S(=O)(Cl)c1cc(OC(F)(F)C(F)(F)Br)cc(OC(F)(F)C(F)(F)Br)c1.O=S(=O)([O-])c1cc(OC(F)(F)C(F)(F)Br)cc(OC(F)(F)C(F)(F)Br)c1.[Na+].
What is the InChIKey of sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
The InChIKey is FJTHWQFEDXTICC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H3Br2ClF8O4S.C10H4Br2F8O5S.C2H3N.Na/c11-7(14,15)9(18,19)24-4-1-5(3-6(2-4)26(13,22)23)25-10(20,21)8(12,16)17;11-7(13,14)9(17,18)24-4-1-5(3-6(2-4)26(21,22)23)25-10(19,20)8(12,15)16;1-2-3;/h1-3H;1-3H,(H,21,22,23);1H3;/q;;;+1/p-1.
What are the key properties of sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride?
sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride has a molecular weight of 1177.47 g/mol, XLogP of 7.58, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetonitrile;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonate;3,5-bis(2-bromo-1,1,2,2-tetrafluoroethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 158053425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).