4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid

C14H14O8S2 — CID 126540786

IUPAC4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid
SMILESO=C(O)c1cc(C(=O)OCCS)c(C(=O)OCCS)cc1C(=O)O
InChIInChI=1S/C14H14O8S2/c15-11(16)7-5-9(13(19)21-1-3-23)10(6-8(7)12(17)18)14(20)22-2-4-24/h5-6,23-24H,1-4H2,(H,15,16)(H,17,18)
InChIKeyBORFGJOMZPVMSZ-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.26
Rot. Bonds8

About 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid

4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid (PubChem CID 126540786) has the molecular formula C14H14O8S2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid.

Molecular Properties

Compound Name4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid
PubChem CID126540786
Molecular FormulaC14H14O8S2
Molecular Weight374.39 g/mol
Exact Mass374.01
IUPAC Name4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid
SMILESO=C(O)c1cc(C(=O)OCCS)c(C(=O)OCCS)cc1C(=O)O
InChIInChI=1S/C14H14O8S2/c15-11(16)7-5-9(13(19)21-1-3-23)10(6-8(7)12(17)18)14(20)22-2-4-24/h5-6,23-24H,1-4H2,(H,15,16)(H,17,18)
InChIKeyBORFGJOMZPVMSZ-UHFFFAOYSA-N
XLogP1.26
TPSA127.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis(2-sulfanylethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139940803
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
1-(2-sulfanylethoxycarbonyl)naphthalene-2-carboxylic acid
CID 139940813
3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
CID 175119361
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 101496232

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid?
The IUPAC name of 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid (CID 126540786) is 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid.
What is the SMILES notation for 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid?
The canonical SMILES for 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid is O=C(O)c1cc(C(=O)OCCS)c(C(=O)OCCS)cc1C(=O)O.
What is the InChIKey of 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid?
The InChIKey is BORFGJOMZPVMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O8S2/c15-11(16)7-5-9(13(19)21-1-3-23)10(6-8(7)12(17)18)14(20)22-2-4-24/h5-6,23-24H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid?
4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid has a molecular weight of 374.39 g/mol, XLogP of 1.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid is sourced from PubChem (CID 126540786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).