4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid

C17H34O7S2 — CID 89331020

IUPAC4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid
SMILESCC(C)(CC(C)(OC(=O)CCCS(=O)(=O)O)C(C)(C)C)SCC(O)CO
InChIInChI=1S/C17H34O7S2/c1-15(2,3)17(6,12-16(4,5)25-11-13(19)10-18)24-14(20)8-7-9-26(21,22)23/h13,18-19H,7-12H2,1-6H3,(H,21,22,23)
InChIKeyMLWOBJHPIJTARX-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.26
Rot. Bonds11

About 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid

4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid (PubChem CID 89331020) has the molecular formula C17H34O7S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid
PubChem CID89331020
Molecular FormulaC17H34O7S2
Molecular Weight414.59 g/mol
Exact Mass414.17
IUPAC Name4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid
SMILESCC(C)(CC(C)(OC(=O)CCCS(=O)(=O)O)C(C)(C)C)SCC(O)CO
InChIInChI=1S/C17H34O7S2/c1-15(2,3)17(6,12-16(4,5)25-11-13(19)10-18)24-14(20)8-7-9-26(21,22)23/h13,18-19H,7-12H2,1-6H3,(H,21,22,23)
InChIKeyMLWOBJHPIJTARX-UHFFFAOYSA-N
XLogP2.26
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid with MolForge

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Related Compounds

3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid
CID 87899805
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
methyl 4-(2,3-dihydroxypropylsulfamoyl)butanoate
CID 66177756
3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
CID 158236420
(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid
CID 118014624
4-oxopentane-1-sulfonic acid
CID 58091797
2-[ethyl-(4-methoxy-4-oxobutyl)sulfonylamino]-2-methylpropanoic acid
CID 62818553
4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid
CID 89358677
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid
CID 173039540
tert-butyl 3-[2-(2,3-dihydroxypropylamino)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 89312323
[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate
CID 89150904

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid (CID 89331020) is 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid is CC(C)(CC(C)(OC(=O)CCCS(=O)(=O)O)C(C)(C)C)SCC(O)CO.
What is the InChIKey of 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid?
The InChIKey is MLWOBJHPIJTARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O7S2/c1-15(2,3)17(6,12-16(4,5)25-11-13(19)10-18)24-14(20)8-7-9-26(21,22)23/h13,18-19H,7-12H2,1-6H3,(H,21,22,23).
What are the key properties of 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid?
4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid has a molecular weight of 414.59 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 89331020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).