2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate

C67H78O33S6-6 — CID 160918804

IUPAC2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate
SMILESCC(=O)Oc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CC(C)c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CCc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.COc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C13H18O5S.C12H16O5S.C11H12O7S.C11H14O5S.C10H12O6S.C10H12O5S/c1-13(2,3)11-6-4-10(5-7-11)12(14)18-8-9-19(15,16)17;1-9(2)10-3-5-11(6-4-10)12(13)17-7-8-18(14,15)16;1-8(12)18-10-4-2-9(3-5-10)11(13)17-6-7-19(14,15)16;1-2-9-3-5-10(6-4-9)11(12)16-7-8-17(13,14)15;1-15-9-4-2-8(3-5-9)10(11)16-6-7-17(12,13)14;1-8-2-4-9(5-3-8)10(11)15-6-7-16(12,13)14/h4-7H,8-9H2,1-3H3,(H,15,16,17);3-6,9H,7-8H2,1-2H3,(H,14,15,16);2-5H,6-7H2,1H3,(H,14,15,16);3-6H,2,7-8H2,1H3,(H,13,14,15);2-5H,6-7H2,1H3,(H,12,13,14);2-5H,6-7H2,1H3,(H,12,13,14)/p-6
InChIKeySRTJDHDNFHWIOW-UHFFFAOYSA-H
MW1603.73 g/mol
LogP5.56
Rot. Bonds28

About 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate

2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate (PubChem CID 160918804) has the molecular formula C67H78O33S6-6 and a molecular weight of 1603.73 g/mol. Its IUPAC name is 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate
PubChem CID160918804
Molecular FormulaC67H78O33S6-6
Molecular Weight1603.73 g/mol
Exact Mass1602.28
IUPAC Name2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate
SMILESCC(=O)Oc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CC(C)c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CCc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.COc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C13H18O5S.C12H16O5S.C11H12O7S.C11H14O5S.C10H12O6S.C10H12O5S/c1-13(2,3)11-6-4-10(5-7-11)12(14)18-8-9-19(15,16)17;1-9(2)10-3-5-11(6-4-10)12(13)17-7-8-18(14,15)16;1-8(12)18-10-4-2-9(3-5-10)11(13)17-6-7-19(14,15)16;1-2-9-3-5-10(6-4-9)11(12)16-7-8-17(13,14)15;1-15-9-4-2-8(3-5-9)10(11)16-6-7-17(12,13)14;1-8-2-4-9(5-3-8)10(11)15-6-7-16(12,13)14/h4-7H,8-9H2,1-3H3,(H,15,16,17);3-6,9H,7-8H2,1-2H3,(H,14,15,16);2-5H,6-7H2,1H3,(H,14,15,16);3-6H,2,7-8H2,1H3,(H,13,14,15);2-5H,6-7H2,1H3,(H,12,13,14);2-5H,6-7H2,1H3,(H,12,13,14)/p-6
InChIKeySRTJDHDNFHWIOW-UHFFFAOYSA-H
XLogP5.56
TPSA536.53 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.73
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate?
The IUPAC name of 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate (CID 160918804) is 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate is CC(=O)Oc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CC(C)c1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.CCc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.COc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1.
What is the InChIKey of 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate?
The InChIKey is SRTJDHDNFHWIOW-UHFFFAOYSA-H. The full InChI is InChI=1S/C13H18O5S.C12H16O5S.C11H12O7S.C11H14O5S.C10H12O6S.C10H12O5S/c1-13(2,3)11-6-4-10(5-7-11)12(14)18-8-9-19(15,16)17;1-9(2)10-3-5-11(6-4-10)12(13)17-7-8-18(14,15)16;1-8(12)18-10-4-2-9(3-5-10)11(13)17-6-7-19(14,15)16;1-2-9-3-5-10(6-4-9)11(12)16-7-8-17(13,14)15;1-15-9-4-2-8(3-5-9)10(11)16-6-7-17(12,13)14;1-8-2-4-9(5-3-8)10(11)15-6-7-16(12,13)14/h4-7H,8-9H2,1-3H3,(H,15,16,17);3-6,9H,7-8H2,1-2H3,(H,14,15,16);2-5H,6-7H2,1H3,(H,14,15,16);3-6H,2,7-8H2,1H3,(H,13,14,15);2-5H,6-7H2,1H3,(H,12,13,14);2-5H,6-7H2,1H3,(H,12,13,14)/p-6.
What are the key properties of 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate?
2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate has a molecular weight of 1603.73 g/mol, XLogP of 5.56, 28 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxybenzoyl)oxyethanesulfonate;2-(4-tert-butylbenzoyl)oxyethanesulfonate;2-(4-ethylbenzoyl)oxyethanesulfonate;2-(4-methoxybenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate;2-(4-propan-2-ylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 160918804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).