4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid

C29H30O8S2 — CID 132565584

IUPAC4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid
SMILESO=Cc1ccc(C(=O)c2ccc3c(c2)C(CCCCS(=O)(=O)O)(CCCCS(=O)(=O)O)c2ccccc2-3)cc1
InChIInChI=1S/C29H30O8S2/c30-20-21-9-11-22(12-10-21)28(31)23-13-14-25-24-7-1-2-8-26(24)29(27(25)19-23,15-3-5-17-38(32,33)34)16-4-6-18-39(35,36)37/h1-2,7-14,19-20H,3-6,15-18H2,(H,32,33,34)(H,35,36,37)
InChIKeyOYPYJCSPEWSHKC-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.11
Rot. Bonds13

About 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid

4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid (PubChem CID 132565584) has the molecular formula C29H30O8S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid
PubChem CID132565584
Molecular FormulaC29H30O8S2
Molecular Weight570.69 g/mol
Exact Mass570.14
IUPAC Name4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid
SMILESO=Cc1ccc(C(=O)c2ccc3c(c2)C(CCCCS(=O)(=O)O)(CCCCS(=O)(=O)O)c2ccccc2-3)cc1
InChIInChI=1S/C29H30O8S2/c30-20-21-9-11-22(12-10-21)28(31)23-13-14-25-24-7-1-2-8-26(24)29(27(25)19-23,15-3-5-17-38(32,33)34)16-4-6-18-39(35,36)37/h1-2,7-14,19-20H,3-6,15-18H2,(H,32,33,34)(H,35,36,37)
InChIKeyOYPYJCSPEWSHKC-UHFFFAOYSA-N
XLogP5.11
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid (CID 132565584) is 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid is O=Cc1ccc(C(=O)c2ccc3c(c2)C(CCCCS(=O)(=O)O)(CCCCS(=O)(=O)O)c2ccccc2-3)cc1.
What is the InChIKey of 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid?
The InChIKey is OYPYJCSPEWSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O8S2/c30-20-21-9-11-22(12-10-21)28(31)23-13-14-25-24-7-1-2-8-26(24)29(27(25)19-23,15-3-5-17-38(32,33)34)16-4-6-18-39(35,36)37/h1-2,7-14,19-20H,3-6,15-18H2,(H,32,33,34)(H,35,36,37).
What are the key properties of 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid?
4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid has a molecular weight of 570.69 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-formylbenzoyl)-9-(4-sulfobutyl)fluoren-9-yl]butane-1-sulfonic acid is sourced from PubChem (CID 132565584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).