3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid

C18H28O7S — CID 57117240

IUPAC3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid
SMILESCOc1c2c(c(OC)c(OC)c1OC)CCC(CCCS(=O)(=O)O)CC2
InChIInChI=1S/C18H28O7S/c1-22-15-13-9-7-12(6-5-11-26(19,20)21)8-10-14(13)16(23-2)18(25-4)17(15)24-3/h12H,5-11H2,1-4H3,(H,19,20,21)
InChIKeyZSBAAPYMYWIGSW-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.88
Rot. Bonds8

About 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid

3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid (PubChem CID 57117240) has the molecular formula C18H28O7S and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid
PubChem CID57117240
Molecular FormulaC18H28O7S
Molecular Weight388.48 g/mol
Exact Mass388.16
IUPAC Name3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid
SMILESCOc1c2c(c(OC)c(OC)c1OC)CCC(CCCS(=O)(=O)O)CC2
InChIInChI=1S/C18H28O7S/c1-22-15-13-9-7-12(6-5-11-26(19,20)21)8-10-14(13)16(23-2)18(25-4)17(15)24-3/h12H,5-11H2,1-4H3,(H,19,20,21)
InChIKeyZSBAAPYMYWIGSW-UHFFFAOYSA-N
XLogP2.88
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid (CID 57117240) is 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid is COc1c2c(c(OC)c(OC)c1OC)CCC(CCCS(=O)(=O)O)CC2.
What is the InChIKey of 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid?
The InChIKey is ZSBAAPYMYWIGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7S/c1-22-15-13-9-7-12(6-5-11-26(19,20)21)8-10-14(13)16(23-2)18(25-4)17(15)24-3/h12H,5-11H2,1-4H3,(H,19,20,21).
What are the key properties of 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid?
3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid has a molecular weight of 388.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid is sourced from PubChem (CID 57117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).