tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate

C44H52Cl4Na4O24S8 — CID 158199468

IUPACtetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)OCC(C)(C)C)c1-c1c(S(=O)(=O)OCC(C)(C)C)cc(Cl)cc1S(=O)(=O)OCC(C)(C)C.O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1-c1c(S(=O)(=O)[O-])cc(Cl)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H48Cl2O12S4.C12H8Cl2O12S4.4Na/c1-29(2,3)17-43-47(35,36)23-13-21(33)14-24(48(37,38)44-18-30(4,5)6)27(23)28-25(49(39,40)45-19-31(7,8)9)15-22(34)16-26(28)50(41,42)46-20-32(10,11)12;13-5-1-7(27(15,16)17)11(8(2-5)28(18,19)20)12-9(29(21,22)23)3-6(14)4-10(12)30(24,25)26;;;;/h13-16H,17-20H2,1-12H3;1-4H,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;/q;;4*+1/p-4
InChIKeyGATFDCZVYFNEKG-UHFFFAOYSA-J
MW1455.18 g/mol
LogP-4.04
Rot. Bonds18

About tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate

tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate (PubChem CID 158199468) has the molecular formula C44H52Cl4Na4O24S8 and a molecular weight of 1455.18 g/mol. Its IUPAC name is tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate.

Molecular Properties

Compound Nametetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate
PubChem CID158199468
Molecular FormulaC44H52Cl4Na4O24S8
Molecular Weight1455.18 g/mol
Exact Mass1451.90
IUPAC Nametetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)OCC(C)(C)C)c1-c1c(S(=O)(=O)OCC(C)(C)C)cc(Cl)cc1S(=O)(=O)OCC(C)(C)C.O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1-c1c(S(=O)(=O)[O-])cc(Cl)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H48Cl2O12S4.C12H8Cl2O12S4.4Na/c1-29(2,3)17-43-47(35,36)23-13-21(33)14-24(48(37,38)44-18-30(4,5)6)27(23)28-25(49(39,40)45-19-31(7,8)9)15-22(34)16-26(28)50(41,42)46-20-32(10,11)12;13-5-1-7(27(15,16)17)11(8(2-5)28(18,19)20)12-9(29(21,22)23)3-6(14)4-10(12)30(24,25)26;;;;/h13-16H,17-20H2,1-12H3;1-4H,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;/q;;4*+1/p-4
InChIKeyGATFDCZVYFNEKG-UHFFFAOYSA-J
XLogP-4.04
TPSA402.28 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001455.18
LogP ≤ 5-4.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate?
The IUPAC name of tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate (CID 158199468) is tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate.
What is the SMILES notation for tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate?
The canonical SMILES for tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate is CC(C)(C)COS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)OCC(C)(C)C)c1-c1c(S(=O)(=O)OCC(C)(C)C)cc(Cl)cc1S(=O)(=O)OCC(C)(C)C.O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1-c1c(S(=O)(=O)[O-])cc(Cl)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate?
The InChIKey is GATFDCZVYFNEKG-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H48Cl2O12S4.C12H8Cl2O12S4.4Na/c1-29(2,3)17-43-47(35,36)23-13-21(33)14-24(48(37,38)44-18-30(4,5)6)27(23)28-25(49(39,40)45-19-31(7,8)9)15-22(34)16-26(28)50(41,42)46-20-32(10,11)12;13-5-1-7(27(15,16)17)11(8(2-5)28(18,19)20)12-9(29(21,22)23)3-6(14)4-10(12)30(24,25)26;;;;/h13-16H,17-20H2,1-12H3;1-4H,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate?
tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate has a molecular weight of 1455.18 g/mol, XLogP of -4.04, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;bis(2,2-dimethylpropyl) 5-chloro-2-[4-chloro-2,6-bis(2,2-dimethylpropoxysulfonyl)phenyl]benzene-1,3-disulfonate;5-chloro-2-(4-chloro-2,6-disulfonatophenyl)benzene-1,3-disulfonate is sourced from PubChem (CID 158199468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).