5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid

C18H16O6S — CID 91879258

IUPAC5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C18H16O6S/c1-2-24-18(23)14-8-7-13(10-15(14)17(21)22)25-12-5-3-11(4-6-12)9-16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyCEEJZIRQDLQXAO-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.34
Rot. Bonds7

About 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid

5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid (PubChem CID 91879258) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
PubChem CID91879258
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIInChI=1S/C18H16O6S/c1-2-24-18(23)14-8-7-13(10-15(14)17(21)22)25-12-5-3-11(4-6-12)9-16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyCEEJZIRQDLQXAO-UHFFFAOYSA-N
XLogP3.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175

Frequently Asked Questions

What is the IUPAC name of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid (CID 91879258) is 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid?
The InChIKey is CEEJZIRQDLQXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-2-24-18(23)14-8-7-13(10-15(14)17(21)22)25-12-5-3-11(4-6-12)9-16(19)20/h3-8,10H,2,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid?
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid has a molecular weight of 360.39 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 91879258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).