4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid

C35H52O4S — CID 87899195

IUPAC4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid
SMILESCC(C)(C)c1cc(C2CCSCCC2(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H52O4S/c1-31(2,3)24-17-21(18-25(28(24)36)32(4,5)6)23-13-15-40-16-14-35(23,30(38)39)22-19-26(33(7,8)9)29(37)27(20-22)34(10,11)12/h17-20,23,36-37H,13-16H2,1-12H3,(H,38,39)
InChIKeyWFNNTNDUPAPJEG-UHFFFAOYSA-N
MW568.86 g/mol
LogP8.92
Rot. Bonds3

About 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid

4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid (PubChem CID 87899195) has the molecular formula C35H52O4S and a molecular weight of 568.86 g/mol. Its IUPAC name is 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid
PubChem CID87899195
Molecular FormulaC35H52O4S
Molecular Weight568.86 g/mol
Exact Mass568.36
IUPAC Name4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid
SMILESCC(C)(C)c1cc(C2CCSCCC2(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H52O4S/c1-31(2,3)24-17-21(18-25(28(24)36)32(4,5)6)23-13-15-40-16-14-35(23,30(38)39)22-19-26(33(7,8)9)29(37)27(20-22)34(10,11)12/h17-20,23,36-37H,13-16H2,1-12H3,(H,38,39)
InChIKeyWFNNTNDUPAPJEG-UHFFFAOYSA-N
XLogP8.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid?
The IUPAC name of 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid (CID 87899195) is 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid.
What is the SMILES notation for 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid?
The canonical SMILES for 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid is CC(C)(C)c1cc(C2CCSCCC2(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid?
The InChIKey is WFNNTNDUPAPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4S/c1-31(2,3)24-17-21(18-25(28(24)36)32(4,5)6)23-13-15-40-16-14-35(23,30(38)39)22-19-26(33(7,8)9)29(37)27(20-22)34(10,11)12/h17-20,23,36-37H,13-16H2,1-12H3,(H,38,39).
What are the key properties of 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid?
4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid has a molecular weight of 568.86 g/mol, XLogP of 8.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)thiepane-4-carboxylic acid is sourced from PubChem (CID 87899195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).