butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate

C22H26O6S — CID 22160971

IUPACbutan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
SMILESCCC(C)OC(=O)c1ccc(O)c(Sc2cc(C(=O)OC(C)CC)ccc2O)c1
InChIInChI=1S/C22H26O6S/c1-5-13(3)27-21(25)15-7-9-17(23)19(11-15)29-20-12-16(8-10-18(20)24)22(26)28-14(4)6-2/h7-14,23-24H,5-6H2,1-4H3
InChIKeyLKLKSEYWPDZPJW-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.16
Rot. Bonds8

About butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate

butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate (PubChem CID 22160971) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate.

Molecular Properties

Compound Namebutan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
PubChem CID22160971
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Namebutan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
SMILESCCC(C)OC(=O)c1ccc(O)c(Sc2cc(C(=O)OC(C)CC)ccc2O)c1
InChIInChI=1S/C22H26O6S/c1-5-13(3)27-21(25)15-7-9-17(23)19(11-15)29-20-12-16(8-10-18(20)24)22(26)28-14(4)6-2/h7-14,23-24H,5-6H2,1-4H3
InChIKeyLKLKSEYWPDZPJW-UHFFFAOYSA-N
XLogP5.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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butan-2-yl 3-(aminomethyl)benzoate
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butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
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CID 65397892
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
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CID 159134855

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate?
The IUPAC name of butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate (CID 22160971) is butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate.
What is the SMILES notation for butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate?
The canonical SMILES for butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate is CCC(C)OC(=O)c1ccc(O)c(Sc2cc(C(=O)OC(C)CC)ccc2O)c1.
What is the InChIKey of butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate?
The InChIKey is LKLKSEYWPDZPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S/c1-5-13(3)27-21(25)15-7-9-17(23)19(11-15)29-20-12-16(8-10-18(20)24)22(26)28-14(4)6-2/h7-14,23-24H,5-6H2,1-4H3.
What are the key properties of butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate?
butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate has a molecular weight of 418.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate is sourced from PubChem (CID 22160971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).