3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate

C26H36O8S2-2 — CID 21424417

IUPAC3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate
SMILESCCC(CCSC(CC)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)SCCC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C26H38O8S2/c1-5-15(23(27)28)11-13-35-19(7-3)17-9-10-18(25(31)32)22(26(33)34)21(17)20(8-4)36-14-12-16(6-2)24(29)30/h9-10,15-16,19-20H,5-8,11-14H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/p-2
InChIKeyBURIRHHARONZDV-UHFFFAOYSA-L
MW540.70 g/mol
LogP3.78
Rot. Bonds18

About 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate

3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate (PubChem CID 21424417) has the molecular formula C26H36O8S2-2 and a molecular weight of 540.70 g/mol. Its IUPAC name is 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate.

Molecular Properties

Compound Name3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate
PubChem CID21424417
Molecular FormulaC26H36O8S2-2
Molecular Weight540.70 g/mol
Exact Mass540.19
IUPAC Name3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate
SMILESCCC(CCSC(CC)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)SCCC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C26H38O8S2/c1-5-15(23(27)28)11-13-35-19(7-3)17-9-10-18(25(31)32)22(26(33)34)21(17)20(8-4)36-14-12-16(6-2)24(29)30/h9-10,15-16,19-20H,5-8,11-14H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/p-2
InChIKeyBURIRHHARONZDV-UHFFFAOYSA-L
XLogP3.78
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate
CID 21424488
3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid
CID 21424428
3,4-bis(6-methylheptan-3-yl)phthalate
CID 71436144
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
3,4-bis(3-ethylpentyl)phthalate
CID 23514273
cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid
CID 172697860
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
zinc;2-ethylhexanoate;2-ethylhexanoic acid
CID 165000820
benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
CID 171478300
2-ethylhexanoic acid;toluene
CID 67379128
2-ethylhexanoic acid;palladium(2+)
CID 18629949

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate?
The IUPAC name of 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate (CID 21424417) is 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate.
What is the SMILES notation for 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate?
The canonical SMILES for 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate is CCC(CCSC(CC)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)SCCC(CC)C(=O)O)C(=O)O.
What is the InChIKey of 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate?
The InChIKey is BURIRHHARONZDV-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H38O8S2/c1-5-15(23(27)28)11-13-35-19(7-3)17-9-10-18(25(31)32)22(26(33)34)21(17)20(8-4)36-14-12-16(6-2)24(29)30/h9-10,15-16,19-20H,5-8,11-14H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/p-2.
What are the key properties of 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate?
3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate has a molecular weight of 540.70 g/mol, XLogP of 3.78, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate is sourced from PubChem (CID 21424417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).