(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate

C23H22O8S — CID 71274715

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate
SMILESCc1oc(=O)oc1COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C23H22O8S/c1-15-21(31-23(25)29-15)13-28-22(24)12-16-4-6-18(7-5-16)30-19-8-10-20(11-9-19)32(26,27)14-17-2-3-17/h4-11,17H,2-3,12-14H2,1H3
InChIKeyCTBKHQKZJRZWON-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.80
Rot. Bonds9

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate (PubChem CID 71274715) has the molecular formula C23H22O8S and a molecular weight of 458.49 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate
PubChem CID71274715
Molecular FormulaC23H22O8S
Molecular Weight458.49 g/mol
Exact Mass458.10
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate
SMILESCc1oc(=O)oc1COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1
InChIInChI=1S/C23H22O8S/c1-15-21(31-23(25)29-15)13-28-22(24)12-16-4-6-18(7-5-16)30-19-8-10-20(11-9-19)32(26,27)14-17-2-3-17/h4-11,17H,2-3,12-14H2,1H3
InChIKeyCTBKHQKZJRZWON-UHFFFAOYSA-N
XLogP3.80
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate (CID 71274715) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate is Cc1oc(=O)oc1COC(=O)Cc1ccc(Oc2ccc(S(=O)(=O)CC3CC3)cc2)cc1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate?
The InChIKey is CTBKHQKZJRZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O8S/c1-15-21(31-23(25)29-15)13-28-22(24)12-16-4-6-18(7-5-16)30-19-8-10-20(11-9-19)32(26,27)14-17-2-3-17/h4-11,17H,2-3,12-14H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate has a molecular weight of 458.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 71274715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).