disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate

C18H20F6Na2O6S4 — CID 157496863

IUPACdisodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)F)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.FC(F)(F)CS.[Na+].[Na+].[SH-]
InChIInChI=1S/C9H9F3O3S.C7H8O3S.C2H3F3S.2Na.H2S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6;;;/h2-5H,6H2,1H3;2-5H,1H3,(H,8,9,10);6H,1H2;;;1H2/q;;;2*+1;/p-2
InChIKeyBXYBHUYZARNACL-UHFFFAOYSA-L
MW620.59 g/mol
LogP-1.62
Rot. Bonds4

About disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate

disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate (PubChem CID 157496863) has the molecular formula C18H20F6Na2O6S4 and a molecular weight of 620.59 g/mol. Its IUPAC name is disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
PubChem CID157496863
Molecular FormulaC18H20F6Na2O6S4
Molecular Weight620.59 g/mol
Exact Mass619.98
IUPAC Namedisodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)F)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.FC(F)(F)CS.[Na+].[Na+].[SH-]
InChIInChI=1S/C9H9F3O3S.C7H8O3S.C2H3F3S.2Na.H2S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6;;;/h2-5H,6H2,1H3;2-5H,1H3,(H,8,9,10);6H,1H2;;;1H2/q;;;2*+1;/p-2
InChIKeyBXYBHUYZARNACL-UHFFFAOYSA-L
XLogP-1.62
TPSA100.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.59
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
CID 71573480
4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 162156858
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369

Frequently Asked Questions

What is the IUPAC name of disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
The IUPAC name of disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate (CID 157496863) is disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate.
What is the SMILES notation for disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
The canonical SMILES for disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.FC(F)(F)CS.[Na+].[Na+].[SH-].
What is the InChIKey of disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
The InChIKey is BXYBHUYZARNACL-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H9F3O3S.C7H8O3S.C2H3F3S.2Na.H2S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12;1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6;;;/h2-5H,6H2,1H3;2-5H,1H3,(H,8,9,10);6H,1H2;;;1H2/q;;;2*+1;/p-2.
What are the key properties of disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate has a molecular weight of 620.59 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 157496863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).