bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate

C16H22O14S2 — CID 175116568

IUPACbis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate
SMILESO=C(OCCOCCOS(=O)(=O)O)c1cccc(C(=O)OCCOCCOS(=O)(=O)O)c1
InChIInChI=1S/C16H22O14S2/c17-15(27-8-4-25-6-10-29-31(19,20)21)13-2-1-3-14(12-13)16(18)28-9-5-26-7-11-30-32(22,23)24/h1-3,12H,4-11H2,(H,19,20,21)(H,22,23,24)
InChIKeyIDUXNPQTNMIULG-UHFFFAOYSA-N
MW502.47 g/mol
LogP-0.33
Rot. Bonds16

About bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate

bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate (PubChem CID 175116568) has the molecular formula C16H22O14S2 and a molecular weight of 502.47 g/mol. Its IUPAC name is bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate
PubChem CID175116568
Molecular FormulaC16H22O14S2
Molecular Weight502.47 g/mol
Exact Mass502.05
IUPAC Namebis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate
SMILESO=C(OCCOCCOS(=O)(=O)O)c1cccc(C(=O)OCCOCCOS(=O)(=O)O)c1
InChIInChI=1S/C16H22O14S2/c17-15(27-8-4-25-6-10-29-31(19,20)21)13-2-1-3-14(12-13)16(18)28-9-5-26-7-11-30-32(22,23)24/h1-3,12H,4-11H2,(H,19,20,21)(H,22,23,24)
InChIKeyIDUXNPQTNMIULG-UHFFFAOYSA-N
XLogP-0.33
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

2-propoxyethyl 3-chlorobenzoate
CID 71145499
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
CID 107019065
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
3-[2-[3-[3-(3-prop-2-enoxypropoxy)propoxy]propoxy]ethoxycarbonyl]benzoic acid
CID 175525033

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate (CID 175116568) is bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate is O=C(OCCOCCOS(=O)(=O)O)c1cccc(C(=O)OCCOCCOS(=O)(=O)O)c1.
What is the InChIKey of bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate?
The InChIKey is IDUXNPQTNMIULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O14S2/c17-15(27-8-4-25-6-10-29-31(19,20)21)13-2-1-3-14(12-13)16(18)28-9-5-26-7-11-30-32(22,23)24/h1-3,12H,4-11H2,(H,19,20,21)(H,22,23,24).
What are the key properties of bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate?
bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate has a molecular weight of 502.47 g/mol, XLogP of -0.33, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-sulfooxyethoxy)ethyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 175116568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).