2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid

C29H33NO5S — CID 16655068

IUPAC2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIInChI=1S/C29H33NO5S/c1-17(2)20-13-24(18(3)4)29(25(14-20)19(5)6)36(33,34)30-26-10-8-7-9-22(26)23-12-11-21(15-27(23)30)35-16-28(31)32/h7-15,17-19H,16H2,1-6H3,(H,31,32)
InChIKeyHIBABEJMUKTQOY-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.87
Rot. Bonds8

About 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid

2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid (PubChem CID 16655068) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid
PubChem CID16655068
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIInChI=1S/C29H33NO5S/c1-17(2)20-13-24(18(3)4)29(25(14-20)19(5)6)36(33,34)30-26-10-8-7-9-22(26)23-12-11-21(15-27(23)30)35-16-28(31)32/h7-15,17-19H,16H2,1-6H3,(H,31,32)
InChIKeyHIBABEJMUKTQOY-UHFFFAOYSA-N
XLogP6.87
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid?
The IUPAC name of 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid (CID 16655068) is 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid?
The canonical SMILES for 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1.
What is the InChIKey of 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid?
The InChIKey is HIBABEJMUKTQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-17(2)20-13-24(18(3)4)29(25(14-20)19(5)6)36(33,34)30-26-10-8-7-9-22(26)23-12-11-21(15-27(23)30)35-16-28(31)32/h7-15,17-19H,16H2,1-6H3,(H,31,32).
What are the key properties of 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid?
2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid has a molecular weight of 507.65 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]oxyacetic acid is sourced from PubChem (CID 16655068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).