22-sulfanyltricos-7-ynedioic acid

C23H40O4S — CID 56628121

IUPAC22-sulfanyltricos-7-ynedioic acid
SMILESO=C(O)CCCCCC#CCCCCCCCCCCCCCC(S)C(=O)O
InChIInChI=1S/C23H40O4S/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(28)23(26)27/h21,28H,1-7,9,11-20H2,(H,24,25)(H,26,27)
InChIKeyKGXQTPZSSKVNTG-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.48
Rot. Bonds19

About 22-sulfanyltricos-7-ynedioic acid

22-sulfanyltricos-7-ynedioic acid (PubChem CID 56628121) has the molecular formula C23H40O4S and a molecular weight of 412.64 g/mol. Its IUPAC name is 22-sulfanyltricos-7-ynedioic acid.

Molecular Properties

Compound Name22-sulfanyltricos-7-ynedioic acid
PubChem CID56628121
Molecular FormulaC23H40O4S
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name22-sulfanyltricos-7-ynedioic acid
SMILESO=C(O)CCCCCC#CCCCCCCCCCCCCCC(S)C(=O)O
InChIInChI=1S/C23H40O4S/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(28)23(26)27/h21,28H,1-7,9,11-20H2,(H,24,25)(H,26,27)
InChIKeyKGXQTPZSSKVNTG-UHFFFAOYSA-N
XLogP6.48
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetracos-12-ynedioic acid
CID 14631215
tridec-9-ynoic acid
CID 5312723
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
icosa-4,16-diynedioic acid
CID 121000180
heptacosa-10,12,17-triynedioic acid
CID 4107670
11-hydroxyundec-7-ynoic acid
CID 44576578
tricosa-10,12-diynedioic acid
CID 3516470
(2S)-2-sulfanylpentanedioic acid
CID 87305291
pentacos-6-ynoic acid
CID 71542375
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690
14-oxopentadec-10-ynoic acid
CID 21432369

Frequently Asked Questions

What is the IUPAC name of 22-sulfanyltricos-7-ynedioic acid?
The IUPAC name of 22-sulfanyltricos-7-ynedioic acid (CID 56628121) is 22-sulfanyltricos-7-ynedioic acid.
What is the SMILES notation for 22-sulfanyltricos-7-ynedioic acid?
The canonical SMILES for 22-sulfanyltricos-7-ynedioic acid is O=C(O)CCCCCC#CCCCCCCCCCCCCCC(S)C(=O)O.
What is the InChIKey of 22-sulfanyltricos-7-ynedioic acid?
The InChIKey is KGXQTPZSSKVNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4S/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(28)23(26)27/h21,28H,1-7,9,11-20H2,(H,24,25)(H,26,27).
What are the key properties of 22-sulfanyltricos-7-ynedioic acid?
22-sulfanyltricos-7-ynedioic acid has a molecular weight of 412.64 g/mol, XLogP of 6.48, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-sulfanyltricos-7-ynedioic acid is sourced from PubChem (CID 56628121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).