2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate

C24H32O6S — CID 18995614

IUPAC2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate
SMILESCCCCC(CC)COC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C24H32O6S/c1-5-7-8-19(6-2)17-28-24(25)30-21-11-15-23(16-12-21)31(26,27)22-13-9-20(10-14-22)29-18(3)4/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyXZEAPZGCQZHGNS-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.04
Rot. Bonds11

About 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate

2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate (PubChem CID 18995614) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate.

Molecular Properties

Compound Name2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate
PubChem CID18995614
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate
SMILESCCCCC(CC)COC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C24H32O6S/c1-5-7-8-19(6-2)17-28-24(25)30-21-11-15-23(16-12-21)31(26,27)22-13-9-20(10-14-22)29-18(3)4/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyXZEAPZGCQZHGNS-UHFFFAOYSA-N
XLogP6.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate?
The IUPAC name of 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate (CID 18995614) is 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate.
What is the SMILES notation for 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate?
The canonical SMILES for 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate is CCCCC(CC)COC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate?
The InChIKey is XZEAPZGCQZHGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6S/c1-5-7-8-19(6-2)17-28-24(25)30-21-11-15-23(16-12-21)31(26,27)22-13-9-20(10-14-22)29-18(3)4/h9-16,18-19H,5-8,17H2,1-4H3.
What are the key properties of 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate?
2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate has a molecular weight of 448.58 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl [4-(4-propan-2-yloxyphenyl)sulfonylphenyl] carbonate is sourced from PubChem (CID 18995614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).