3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid

C10H20O5S — CID 170212209

IUPAC3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
SMILESCCC(C(=O)OCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H20O5S/c1-4-9(8(2)3)10(11)15-6-5-7-16(12,13)14/h8-9H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyORPFHEGGBKTTOM-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.49
Rot. Bonds7

About 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid

3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid (PubChem CID 170212209) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
PubChem CID170212209
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
SMILESCCC(C(=O)OCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C10H20O5S/c1-4-9(8(2)3)10(11)15-6-5-7-16(12,13)14/h8-9H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyORPFHEGGBKTTOM-UHFFFAOYSA-N
XLogP1.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
3-(iodoamino)propyl 2-ethyl-3-methylbutanoate
CID 147381797
butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
CID 142682611
3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid
CID 164800900
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid (CID 170212209) is 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid is CCC(C(=O)OCCCS(=O)(=O)O)C(C)C.
What is the InChIKey of 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid?
The InChIKey is ORPFHEGGBKTTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-4-9(8(2)3)10(11)15-6-5-7-16(12,13)14/h8-9H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid?
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid has a molecular weight of 252.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 170212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).