6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid

C10H18O4S — CID 91016223

IUPAC6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid
SMILESC=C(C)C(=O)OCCCC(CC)S(=O)O
InChIInChI=1S/C10H18O4S/c1-4-9(15(12)13)6-5-7-14-10(11)8(2)3/h9H,2,4-7H2,1,3H3,(H,12,13)
InChIKeySPFVJGVZKWWHNZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.89
Rot. Bonds7

About 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid

6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid (PubChem CID 91016223) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid
PubChem CID91016223
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid
SMILESC=C(C)C(=O)OCCCC(CC)S(=O)O
InChIInChI=1S/C10H18O4S/c1-4-9(15(12)13)6-5-7-14-10(11)8(2)3/h9H,2,4-7H2,1,3H3,(H,12,13)
InChIKeySPFVJGVZKWWHNZ-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide
CID 121293506
(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
CID 175163643
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid?
The IUPAC name of 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid (CID 91016223) is 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid.
What is the SMILES notation for 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid?
The canonical SMILES for 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid is C=C(C)C(=O)OCCCC(CC)S(=O)O.
What is the InChIKey of 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid?
The InChIKey is SPFVJGVZKWWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-9(15(12)13)6-5-7-14-10(11)8(2)3/h9H,2,4-7H2,1,3H3,(H,12,13).
What are the key properties of 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid?
6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid has a molecular weight of 234.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid is sourced from PubChem (CID 91016223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).