3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid

C15H16O7S — CID 175022362

IUPAC3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid
SMILESCCC=CC=CCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C15H16O7S/c1-2-3-4-5-6-7-22-15(18)12-8-11(14(16)17)9-13(10-12)23(19,20)21/h3-6,8-10H,2,7H2,1H3,(H,16,17)(H,19,20,21)
InChIKeyYTJMFYVUACDVEH-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.31
Rot. Bonds7

About 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid

3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid (PubChem CID 175022362) has the molecular formula C15H16O7S and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid.

Molecular Properties

Compound Name3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid
PubChem CID175022362
Molecular FormulaC15H16O7S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Name3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid
SMILESCCC=CC=CCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C15H16O7S/c1-2-3-4-5-6-7-22-15(18)12-8-11(14(16)17)9-13(10-12)23(19,20)21/h3-6,8-10H,2,7H2,1H3,(H,16,17)(H,19,20,21)
InChIKeyYTJMFYVUACDVEH-UHFFFAOYSA-N
XLogP2.31
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
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lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
CID 57489105
CID 57489105
N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid
CID 175175785
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443

Frequently Asked Questions

What is the IUPAC name of 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid?
The IUPAC name of 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid (CID 175022362) is 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid.
What is the SMILES notation for 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid?
The canonical SMILES for 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid is CCC=CC=CCOC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid?
The InChIKey is YTJMFYVUACDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7S/c1-2-3-4-5-6-7-22-15(18)12-8-11(14(16)17)9-13(10-12)23(19,20)21/h3-6,8-10H,2,7H2,1H3,(H,16,17)(H,19,20,21).
What are the key properties of 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid?
3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid has a molecular weight of 340.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid is sourced from PubChem (CID 175022362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).