(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid

C8H14O4S — CID 14116063

IUPAC(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid
SMILESCCC/C=C(\CS(=O)O)C(=O)OC
InChIInChI=1S/C8H14O4S/c1-3-4-5-7(6-13(10)11)8(9)12-2/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyGLXWPJDWVSPTDA-FNORWQNLSA-N
MW206.26 g/mol
LogP1.11
Rot. Bonds5

About (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid

(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid (PubChem CID 14116063) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid
PubChem CID14116063
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid
SMILESCCC/C=C(\CS(=O)O)C(=O)OC
InChIInChI=1S/C8H14O4S/c1-3-4-5-7(6-13(10)11)8(9)12-2/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+
InChIKeyGLXWPJDWVSPTDA-FNORWQNLSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-prop-2-enylhex-2-enoate
CID 174771854
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl (Z)-2-butylhept-2-enoate
CID 11550182
methyl (Z)-2-chlorohex-2-enoate
CID 12547214
methyl (E)-2-ethyldec-2-enoate
CID 25232141
[(Z)-2-ethylhex-2-enoyl] (Z)-2-ethylhex-2-enoate
CID 87703227
methyl (E)-2-acetylhex-2-enoate
CID 12838651
methyl (E)-2-methylhept-2-enoate
CID 13122847
methyl 2-pentylidenehexadecanoate
CID 174821215
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
methyl 2-methyloct-2-enoate
CID 71403822

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid?
The IUPAC name of (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid (CID 14116063) is (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid.
What is the SMILES notation for (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid?
The canonical SMILES for (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid is CCC/C=C(\CS(=O)O)C(=O)OC.
What is the InChIKey of (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid?
The InChIKey is GLXWPJDWVSPTDA-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-4-5-7(6-13(10)11)8(9)12-2/h5H,3-4,6H2,1-2H3,(H,10,11)/b7-5+.
What are the key properties of (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid?
(Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid has a molecular weight of 206.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methoxycarbonylhex-2-ene-1-sulfinic acid is sourced from PubChem (CID 14116063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).