2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid

C17H26O6S — CID 161134814

IUPAC2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
SMILESCC(C)(C)c1cc(C(=O)OCCS(=O)(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O6S/c1-16(2,3)12-9-11(10-13(14(12)18)17(4,5)6)15(19)23-7-8-24(20,21)22/h9-10,18H,7-8H2,1-6H3,(H,20,21,22)
InChIKeyNXKIVHNSUKFWRH-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.03
Rot. Bonds4

About 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid

2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid (PubChem CID 161134814) has the molecular formula C17H26O6S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
PubChem CID161134814
Molecular FormulaC17H26O6S
Molecular Weight358.46 g/mol
Exact Mass358.15
IUPAC Name2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
SMILESCC(C)(C)c1cc(C(=O)OCCS(=O)(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O6S/c1-16(2,3)12-9-11(10-13(14(12)18)17(4,5)6)15(19)23-7-8-24(20,21)22/h9-10,18H,7-8H2,1-6H3,(H,20,21,22)
InChIKeyNXKIVHNSUKFWRH-UHFFFAOYSA-N
XLogP3.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
CID 139980821
2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butyl-4-hydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 155563746
1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
CID 22408801
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 71905182

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid (CID 161134814) is 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid is CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid?
The InChIKey is NXKIVHNSUKFWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6S/c1-16(2,3)12-9-11(10-13(14(12)18)17(4,5)6)15(19)23-7-8-24(20,21)22/h9-10,18H,7-8H2,1-6H3,(H,20,21,22).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid?
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid has a molecular weight of 358.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 161134814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).