disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride

C14H14Cl2Na2O12S4 — CID 173379951

IUPACdisodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride
SMILESCOS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)O)c1-c1c(S(=O)(=O)O)cc(Cl)cc1S(=O)(=O)OC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H12Cl2O12S4.2Na.2H/c1-27-31(23,24)11-5-7(15)3-9(29(17,18)19)13(11)14-10(30(20,21)22)4-8(16)6-12(14)32(25,26)28-2;;;;/h3-6H,1-2H3,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyBHSDCGPRCRFBFM-UHFFFAOYSA-N
MW619.41 g/mol
LogP-3.94
Rot. Bonds7

About disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride

disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride (PubChem CID 173379951) has the molecular formula C14H14Cl2Na2O12S4 and a molecular weight of 619.41 g/mol. Its IUPAC name is disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride
PubChem CID173379951
Molecular FormulaC14H14Cl2Na2O12S4
Molecular Weight619.41 g/mol
Exact Mass617.85
IUPAC Namedisodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride
SMILESCOS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)O)c1-c1c(S(=O)(=O)O)cc(Cl)cc1S(=O)(=O)OC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H12Cl2O12S4.2Na.2H/c1-27-31(23,24)11-5-7(15)3-9(29(17,18)19)13(11)14-10(30(20,21)22)4-8(16)6-12(14)32(25,26)28-2;;;;/h3-6H,1-2H3,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1
InChIKeyBHSDCGPRCRFBFM-UHFFFAOYSA-N
XLogP-3.94
TPSA195.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.41
LogP ≤ 5-3.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride?
The IUPAC name of disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride (CID 173379951) is disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride.
What is the SMILES notation for disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride?
The canonical SMILES for disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride is COS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)O)c1-c1c(S(=O)(=O)O)cc(Cl)cc1S(=O)(=O)OC.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride?
The InChIKey is BHSDCGPRCRFBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O12S4.2Na.2H/c1-27-31(23,24)11-5-7(15)3-9(29(17,18)19)13(11)14-10(30(20,21)22)4-8(16)6-12(14)32(25,26)28-2;;;;/h3-6H,1-2H3,(H,17,18,19)(H,20,21,22);;;;/q;2*+1;2*-1.
What are the key properties of disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride?
disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride has a molecular weight of 619.41 g/mol, XLogP of -3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173379951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).