(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid

C9H16O4S — CID 18341002

IUPAC(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid
SMILESCCOC(=O)/C(CC)=C(/CC)S(=O)O
InChIInChI=1S/C9H16O4S/c1-4-7(9(10)13-6-3)8(5-2)14(11)12/h4-6H2,1-3H3,(H,11,12)/b8-7-
InChIKeyHLGCIDMFRQOIQZ-FPLPWBNLSA-N
MW220.29 g/mol
LogP1.85
Rot. Bonds5

About (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid

(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid (PubChem CID 18341002) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid.

Molecular Properties

Compound Name(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid
PubChem CID18341002
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid
SMILESCCOC(=O)/C(CC)=C(/CC)S(=O)O
InChIInChI=1S/C9H16O4S/c1-4-7(9(10)13-6-3)8(5-2)14(11)12/h4-6H2,1-3H3,(H,11,12)/b8-7-
InChIKeyHLGCIDMFRQOIQZ-FPLPWBNLSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.85
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

1-ethoxy-2-methyl-1-oxopent-2-ene-3-sulfinic acid
CID 174529792
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
CID 159370772
CID 159370772
1-O-(2-aminoethyl) 4-O-ethyl 2-ethyl-3-methylbut-2-enedioate
CID 174974250
ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate
CID 102389988
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
ethyl sulfino carbonate
CID 57236503
3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
ethyl (Z)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-ethylbut-2-enoate;methane
CID 160765452

Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid?
The IUPAC name of (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid (CID 18341002) is (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid.
What is the SMILES notation for (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid?
The canonical SMILES for (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid is CCOC(=O)/C(CC)=C(/CC)S(=O)O.
What is the InChIKey of (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid?
The InChIKey is HLGCIDMFRQOIQZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-7(9(10)13-6-3)8(5-2)14(11)12/h4-6H2,1-3H3,(H,11,12)/b8-7-.
What are the key properties of (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid?
(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid has a molecular weight of 220.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid is sourced from PubChem (CID 18341002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).