3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid

C32H50O8S2 — CID 21424428

IUPAC3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid
SMILESCCCCCC(CCSC(CC)c1ccc(C(=O)O)c(C(=O)O)c1C(CC)SCCC(CCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C32H50O8S2/c1-5-9-11-13-21(29(33)34)17-19-41-25(7-3)23-15-16-24(31(37)38)28(32(39)40)27(23)26(8-4)42-20-18-22(30(35)36)14-12-10-6-2/h15-16,21-22,25-26H,5-14,17-20H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyRICWCUOPQKDHFH-UHFFFAOYSA-N
MW626.88 g/mol
LogP8.79
Rot. Bonds24

About 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid

3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid (PubChem CID 21424428) has the molecular formula C32H50O8S2 and a molecular weight of 626.88 g/mol. Its IUPAC name is 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid.

Molecular Properties

Compound Name3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid
PubChem CID21424428
Molecular FormulaC32H50O8S2
Molecular Weight626.88 g/mol
Exact Mass626.29
IUPAC Name3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid
SMILESCCCCCC(CCSC(CC)c1ccc(C(=O)O)c(C(=O)O)c1C(CC)SCCC(CCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C32H50O8S2/c1-5-9-11-13-21(29(33)34)17-19-41-25(7-3)23-15-16-24(31(37)38)28(32(39)40)27(23)26(8-4)42-20-18-22(30(35)36)14-12-10-6-2/h15-16,21-22,25-26H,5-14,17-20H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyRICWCUOPQKDHFH-UHFFFAOYSA-N
XLogP8.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate
CID 21424417
3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate
CID 21424488
3,4-di(decan-4-yl)phthalic acid
CID 118111272
4-methyl-3-octan-2-ylphthalic acid
CID 69472032
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-hexylnonanoic acid
CID 18521424
2-dodecyldotriacontanoic acid
CID 90853745

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid?
The IUPAC name of 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid (CID 21424428) is 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid.
What is the SMILES notation for 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid?
The canonical SMILES for 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid is CCCCCC(CCSC(CC)c1ccc(C(=O)O)c(C(=O)O)c1C(CC)SCCC(CCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid?
The InChIKey is RICWCUOPQKDHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O8S2/c1-5-9-11-13-21(29(33)34)17-19-41-25(7-3)23-15-16-24(31(37)38)28(32(39)40)27(23)26(8-4)42-20-18-22(30(35)36)14-12-10-6-2/h15-16,21-22,25-26H,5-14,17-20H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid?
3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid has a molecular weight of 626.88 g/mol, XLogP of 8.79, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid is sourced from PubChem (CID 21424428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).