(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane

C49H43NO20S4 — CID 161152809

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane
SMILESCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Cc1oc(=O)oc1COC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Cc1oc(=O)oc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18O9S2.C16H16O3S2.C12H9NO8/c1-13-19(30-21(23)27-13)10-26-20(22)29-16-4-2-14(3-5-16)28-15-6-8-18(9-7-15)32(24,25)12-17-11-31-17;1-12-2-4-13(5-3-12)19-14-6-8-16(9-7-14)21(17,18)11-15-10-20-15;1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-9,17H,10-12H2,1H3;2-9,15H,10-11H2,1H3;2-5H,6H2,1H3
InChIKeyUOXDZBBKABHCLA-UHFFFAOYSA-N
MW1094.14 g/mol
LogP9.78
Rot. Bonds17

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane (PubChem CID 161152809) has the molecular formula C49H43NO20S4 and a molecular weight of 1094.14 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane
PubChem CID161152809
Molecular FormulaC49H43NO20S4
Molecular Weight1094.14 g/mol
Exact Mass1093.13
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane
SMILESCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Cc1oc(=O)oc1COC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Cc1oc(=O)oc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18O9S2.C16H16O3S2.C12H9NO8/c1-13-19(30-21(23)27-13)10-26-20(22)29-16-4-2-14(3-5-16)28-15-6-8-18(9-7-15)32(24,25)12-17-11-31-17;1-12-2-4-13(5-3-12)19-14-6-8-16(9-7-14)21(17,18)11-15-10-20-15;1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-9,17H,10-12H2,1H3;2-9,15H,10-11H2,1H3;2-5H,6H2,1H3
InChIKeyUOXDZBBKABHCLA-UHFFFAOYSA-N
XLogP9.78
TPSA287.64 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.14
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane with MolForge

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Related Compounds

4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
CID 15941550
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
CID 159095703
bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 53350124
2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
CID 70684365
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane (CID 161152809) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane is Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Cc1oc(=O)oc1COC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Cc1oc(=O)oc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane?
The InChIKey is UOXDZBBKABHCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O9S2.C16H16O3S2.C12H9NO8/c1-13-19(30-21(23)27-13)10-26-20(22)29-16-4-2-14(3-5-16)28-15-6-8-18(9-7-15)32(24,25)12-17-11-31-17;1-12-2-4-13(5-3-12)19-14-6-8-16(9-7-14)21(17,18)11-15-10-20-15;1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-9,17H,10-12H2,1H3;2-9,15H,10-11H2,1H3;2-5H,6H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane has a molecular weight of 1094.14 g/mol, XLogP of 9.78, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane is sourced from PubChem (CID 161152809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).