3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid

C14H16O7S — CID 87087135

IUPAC3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid
SMILESC=CCC1=C(C(=O)O)C(C(=O)O)C=CC1(CC=C)S(=O)(=O)O
InChIInChI=1S/C14H16O7S/c1-3-5-10-11(13(17)18)9(12(15)16)6-8-14(10,7-4-2)22(19,20)21/h3-4,6,8-9H,1-2,5,7H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeySYZUGUAQIHSBKK-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.42
Rot. Bonds7

About 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid

3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid (PubChem CID 87087135) has the molecular formula C14H16O7S and a molecular weight of 328.34 g/mol. Its IUPAC name is 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid
PubChem CID87087135
Molecular FormulaC14H16O7S
Molecular Weight328.34 g/mol
Exact Mass328.06
IUPAC Name3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid
SMILESC=CCC1=C(C(=O)O)C(C(=O)O)C=CC1(CC=C)S(=O)(=O)O
InChIInChI=1S/C14H16O7S/c1-3-5-10-11(13(17)18)9(12(15)16)6-8-14(10,7-4-2)22(19,20)21/h3-4,6,8-9H,1-2,5,7H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeySYZUGUAQIHSBKK-UHFFFAOYSA-N
XLogP1.42
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid (CID 87087135) is 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid is C=CCC1=C(C(=O)O)C(C(=O)O)C=CC1(CC=C)S(=O)(=O)O.
What is the InChIKey of 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid?
The InChIKey is SYZUGUAQIHSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7S/c1-3-5-10-11(13(17)18)9(12(15)16)6-8-14(10,7-4-2)22(19,20)21/h3-4,6,8-9H,1-2,5,7H2,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid?
3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid has a molecular weight of 328.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(prop-2-enyl)-4-sulfocyclohexa-2,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 87087135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).