2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol

C22H30O4S — CID 139703465

IUPAC2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol
SMILESCCCCc1cc(CS(=O)(=O)Cc2ccc(O)c(CCCC)c2)ccc1O
InChIInChI=1S/C22H30O4S/c1-3-5-7-19-13-17(9-11-21(19)23)15-27(25,26)16-18-10-12-22(24)20(14-18)8-6-4-2/h9-14,23-24H,3-8,15-16H2,1-2H3
InChIKeyNRIWOCJCUZHJDH-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.90
Rot. Bonds10

About 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol

2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol (PubChem CID 139703465) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol.

Molecular Properties

Compound Name2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol
PubChem CID139703465
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol
SMILESCCCCc1cc(CS(=O)(=O)Cc2ccc(O)c(CCCC)c2)ccc1O
InChIInChI=1S/C22H30O4S/c1-3-5-7-19-13-17(9-11-21(19)23)15-27(25,26)16-18-10-12-22(24)20(14-18)8-6-4-2/h9-14,23-24H,3-8,15-16H2,1-2H3
InChIKeyNRIWOCJCUZHJDH-UHFFFAOYSA-N
XLogP4.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol?
The IUPAC name of 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol (CID 139703465) is 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol.
What is the SMILES notation for 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol?
The canonical SMILES for 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol is CCCCc1cc(CS(=O)(=O)Cc2ccc(O)c(CCCC)c2)ccc1O.
What is the InChIKey of 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol?
The InChIKey is NRIWOCJCUZHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-3-5-7-19-13-17(9-11-21(19)23)15-27(25,26)16-18-10-12-22(24)20(14-18)8-6-4-2/h9-14,23-24H,3-8,15-16H2,1-2H3.
What are the key properties of 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol?
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol has a molecular weight of 390.55 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[(3-butyl-4-hydroxyphenyl)methylsulfonylmethyl]phenol is sourced from PubChem (CID 139703465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).