3-methoxycarbonyl-3-sulfohept-5-enoic acid

C9H14O7S — CID 141257436

IUPAC3-methoxycarbonyl-3-sulfohept-5-enoic acid
SMILESCC=CCC(CC(=O)O)(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C9H14O7S/c1-3-4-5-9(6-7(10)11,8(12)16-2)17(13,14)15/h3-4H,5-6H2,1-2H3,(H,10,11)(H,13,14,15)
InChIKeyDQSIYOBNSVWEMP-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.23
Rot. Bonds6

About 3-methoxycarbonyl-3-sulfohept-5-enoic acid

3-methoxycarbonyl-3-sulfohept-5-enoic acid (PubChem CID 141257436) has the molecular formula C9H14O7S and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-methoxycarbonyl-3-sulfohept-5-enoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-3-sulfohept-5-enoic acid
PubChem CID141257436
Molecular FormulaC9H14O7S
Molecular Weight266.27 g/mol
Exact Mass266.05
IUPAC Name3-methoxycarbonyl-3-sulfohept-5-enoic acid
SMILESCC=CCC(CC(=O)O)(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C9H14O7S/c1-3-4-5-9(6-7(10)11,8(12)16-2)17(13,14)15/h3-4H,5-6H2,1-2H3,(H,10,11)(H,13,14,15)
InChIKeyDQSIYOBNSVWEMP-UHFFFAOYSA-N
XLogP0.23
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid
CID 173325202
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
3,3-dimethylhept-5-enoic acid
CID 91004429
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
azane;2-prop-2-enyl-2-sulfobutanedioic acid
CID 173127271
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
CID 173193298
CID 173193298
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid
CID 157316508
CID 87600511
CID 87600511
2-methoxy-2-sulfobutanedioic acid
CID 21450062

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-3-sulfohept-5-enoic acid?
The IUPAC name of 3-methoxycarbonyl-3-sulfohept-5-enoic acid (CID 141257436) is 3-methoxycarbonyl-3-sulfohept-5-enoic acid.
What is the SMILES notation for 3-methoxycarbonyl-3-sulfohept-5-enoic acid?
The canonical SMILES for 3-methoxycarbonyl-3-sulfohept-5-enoic acid is CC=CCC(CC(=O)O)(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 3-methoxycarbonyl-3-sulfohept-5-enoic acid?
The InChIKey is DQSIYOBNSVWEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7S/c1-3-4-5-9(6-7(10)11,8(12)16-2)17(13,14)15/h3-4H,5-6H2,1-2H3,(H,10,11)(H,13,14,15).
What are the key properties of 3-methoxycarbonyl-3-sulfohept-5-enoic acid?
3-methoxycarbonyl-3-sulfohept-5-enoic acid has a molecular weight of 266.27 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-3-sulfohept-5-enoic acid is sourced from PubChem (CID 141257436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).