2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

C18H16O6S — CID 91878765

IUPAC2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1cc(Sc2ccc(C(=O)OC)cc2)ccc1C(=O)O
InChIInChI=1S/C18H16O6S/c1-3-24-18(22)15-10-13(8-9-14(15)16(19)20)25-12-6-4-11(5-7-12)17(21)23-2/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyPTZMTPVDAVUOGM-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.50
Rot. Bonds6

About 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91878765) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91878765
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1cc(Sc2ccc(C(=O)OC)cc2)ccc1C(=O)O
InChIInChI=1S/C18H16O6S/c1-3-24-18(22)15-10-13(8-9-14(15)16(19)20)25-12-6-4-11(5-7-12)17(21)23-2/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyPTZMTPVDAVUOGM-UHFFFAOYSA-N
XLogP3.50
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
ethyl 4-phenylsulfanylbenzoate
CID 15573904

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (CID 91878765) is 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is CCOC(=O)c1cc(Sc2ccc(C(=O)OC)cc2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is PTZMTPVDAVUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-3-24-18(22)15-10-13(8-9-14(15)16(19)20)25-12-6-4-11(5-7-12)17(21)23-2/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 360.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).