10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate

C31H26O4S — CID 10255195

IUPAC10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate
SMILESO=C(OCC#CCCCCC#CCS(=O)(=O)c1ccccc1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C31H26O4S/c32-31(28-19-18-27-22-25-14-10-11-15-26(25)23-29(27)24-28)35-20-12-5-3-1-2-4-6-13-21-36(33,34)30-16-8-7-9-17-30/h7-11,14-19,22-24H,1-4,20-21H2
InChIKeyHUHXMQIXUUPWDV-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.19
Rot. Bonds7

About 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate

10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate (PubChem CID 10255195) has the molecular formula C31H26O4S and a molecular weight of 494.61 g/mol. Its IUPAC name is 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate.

Molecular Properties

Compound Name10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate
PubChem CID10255195
Molecular FormulaC31H26O4S
Molecular Weight494.61 g/mol
Exact Mass494.16
IUPAC Name10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate
SMILESO=C(OCC#CCCCCC#CCS(=O)(=O)c1ccccc1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C31H26O4S/c32-31(28-19-18-27-22-25-14-10-11-15-26(25)23-29(27)24-28)35-20-12-5-3-1-2-4-6-13-21-36(33,34)30-16-8-7-9-17-30/h7-11,14-19,22-24H,1-4,20-21H2
InChIKeyHUHXMQIXUUPWDV-UHFFFAOYSA-N
XLogP6.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate?
The IUPAC name of 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate (CID 10255195) is 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate.
What is the SMILES notation for 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate?
The canonical SMILES for 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate is O=C(OCC#CCCCCC#CCS(=O)(=O)c1ccccc1)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate?
The InChIKey is HUHXMQIXUUPWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O4S/c32-31(28-19-18-27-22-25-14-10-11-15-26(25)23-29(27)24-28)35-20-12-5-3-1-2-4-6-13-21-36(33,34)30-16-8-7-9-17-30/h7-11,14-19,22-24H,1-4,20-21H2.
What are the key properties of 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate?
10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate is sourced from PubChem (CID 10255195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).