disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid

C28H42Na2O7S2+2 — CID 90684438

IUPACdisodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C28H42O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-25(21-18-23-27(24)36(29,30)31)35-26-20-16-17-22-28(26)37(32,33)34;;/h16-18,20-23H,2-15,19H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1
InChIKeyDWBRKIMUGXLNBO-UHFFFAOYSA-N
MW600.75 g/mol
LogP2.00
Rot. Bonds19

About disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid

disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid (PubChem CID 90684438) has the molecular formula C28H42Na2O7S2+2 and a molecular weight of 600.75 g/mol. Its IUPAC name is disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Namedisodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid
PubChem CID90684438
Molecular FormulaC28H42Na2O7S2+2
Molecular Weight600.75 g/mol
Exact Mass600.22
IUPAC Namedisodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C28H42O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-25(21-18-23-27(24)36(29,30)31)35-26-20-16-17-22-28(26)37(32,33)34;;/h16-18,20-23H,2-15,19H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1
InChIKeyDWBRKIMUGXLNBO-UHFFFAOYSA-N
XLogP2.00
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.75
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid (CID 90684438) is disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid is CCCCCCCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The InChIKey is DWBRKIMUGXLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-25(21-18-23-27(24)36(29,30)31)35-26-20-16-17-22-28(26)37(32,33)34;;/h16-18,20-23H,2-15,19H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1.
What are the key properties of disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid has a molecular weight of 600.75 g/mol, XLogP of 2.00, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 90684438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).