3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate

C20H29O13S- — CID 58982223

IUPAC3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
SMILESO=C(OCCOCCOCCO)c1cc(C(=O)OCCOCCOCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C20H30O13S/c21-1-3-28-5-7-30-9-11-32-19(23)16-13-17(15-18(14-16)34(25,26)27)20(24)33-12-10-31-8-6-29-4-2-22/h13-15,21-22H,1-12H2,(H,25,26,27)/p-1
InChIKeyWFQADULVDAPREM-UHFFFAOYSA-M
MW509.51 g/mol
LogP-1.04
Rot. Bonds19

About 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate

3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate (PubChem CID 58982223) has the molecular formula C20H29O13S- and a molecular weight of 509.51 g/mol. Its IUPAC name is 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate.

Molecular Properties

Compound Name3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
PubChem CID58982223
Molecular FormulaC20H29O13S-
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC Name3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
SMILESO=C(OCCOCCOCCO)c1cc(C(=O)OCCOCCOCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C20H30O13S/c21-1-3-28-5-7-30-9-11-32-19(23)16-13-17(15-18(14-16)34(25,26)27)20(24)33-12-10-31-8-6-29-4-2-22/h13-15,21-22H,1-12H2,(H,25,26,27)/p-1
InChIKeyWFQADULVDAPREM-UHFFFAOYSA-M
XLogP-1.04
TPSA187.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Related Compounds

3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159798659
3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159438976
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744
CID 57489105
CID 57489105
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
CID 162339250
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate?
The IUPAC name of 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate (CID 58982223) is 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate.
What is the SMILES notation for 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate?
The canonical SMILES for 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate is O=C(OCCOCCOCCO)c1cc(C(=O)OCCOCCOCCO)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate?
The InChIKey is WFQADULVDAPREM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30O13S/c21-1-3-28-5-7-30-9-11-32-19(23)16-13-17(15-18(14-16)34(25,26)27)20(24)33-12-10-31-8-6-29-4-2-22/h13-15,21-22H,1-12H2,(H,25,26,27)/p-1.
What are the key properties of 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate?
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate has a molecular weight of 509.51 g/mol, XLogP of -1.04, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate is sourced from PubChem (CID 58982223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).