disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate

C32H48Na2O7S2 — CID 23366630

IUPACdisodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1c(Oc2cccc(S(=O)(=O)[O-])c2CCCCCCCCCC)cccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C32H50O7S2.2Na/c1-3-5-7-9-11-13-15-17-21-27-29(23-19-25-31(27)40(33,34)35)39-30-24-20-26-32(41(36,37)38)28(30)22-18-16-14-12-10-8-6-4-2;;/h19-20,23-26H,3-18,21-22H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKeyYEQDPGNXYXJTLM-UHFFFAOYSA-L
MW654.84 g/mol
LogP2.66
Rot. Bonds22

About disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate

disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate (PubChem CID 23366630) has the molecular formula C32H48Na2O7S2 and a molecular weight of 654.84 g/mol. Its IUPAC name is disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate
PubChem CID23366630
Molecular FormulaC32H48Na2O7S2
Molecular Weight654.84 g/mol
Exact Mass654.26
IUPAC Namedisodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1c(Oc2cccc(S(=O)(=O)[O-])c2CCCCCCCCCC)cccc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C32H50O7S2.2Na/c1-3-5-7-9-11-13-15-17-21-27-29(23-19-25-31(27)40(33,34)35)39-30-24-20-26-32(41(36,37)38)28(30)22-18-16-14-12-10-8-6-4-2;;/h19-20,23-26H,3-18,21-22H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKeyYEQDPGNXYXJTLM-UHFFFAOYSA-L
XLogP2.66
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.84
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate?
The IUPAC name of disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate (CID 23366630) is disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate.
What is the SMILES notation for disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate?
The canonical SMILES for disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate is CCCCCCCCCCc1c(Oc2cccc(S(=O)(=O)[O-])c2CCCCCCCCCC)cccc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate?
The InChIKey is YEQDPGNXYXJTLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H50O7S2.2Na/c1-3-5-7-9-11-13-15-17-21-27-29(23-19-25-31(27)40(33,34)35)39-30-24-20-26-32(41(36,37)38)28(30)22-18-16-14-12-10-8-6-4-2;;/h19-20,23-26H,3-18,21-22H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2.
What are the key properties of disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate?
disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate has a molecular weight of 654.84 g/mol, XLogP of 2.66, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-decyl-3-(2-decyl-3-sulfonatophenoxy)benzenesulfonate is sourced from PubChem (CID 23366630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).