tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate

C38H39NO7P4S8 — CID 91478316

About tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate

tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate (PubChem CID 91478316) has the molecular formula C38H39NO7P4S8 and a molecular weight of 1002.16 g/mol. Its IUPAC name is tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate
• PubChem CID: 91478316
• Molecular Formula: C38H39NO7P4S8
• Molecular Weight: 1002.16 g/mol
• Exact Mass: 1000.94
• IUPAC Name: tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate
• SMILES: CNC(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.Cc1ccccc1C(=O)OC(C)(C)C.Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1
• InChI: InChI=1S/C14H13NO3P2S4.C12H10O2P2S4.C12H16O2/c1-15-14(17)18-11-4-8-13(9-5-11)20(22)23-19(21,24-20)12-6-2-10(16)3-7-12;13-9-1-5-11(6-2-9)15(17)19-16(18,20-15)12-7-3-10(14)4-8-12;1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h2-9,16H,1H3,(H,15,17);1-8,13-14H;5-8H,1-4H3
• InChIKey: BMWFSFNEUAYXIR-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.16
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate?

The IUPAC name of tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate (CID 91478316) is tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate.

What is the SMILES notation for tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate?

The canonical SMILES for tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.Cc1ccccc1C(=O)OC(C)(C)C.Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.

What is the InChIKey of tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate?

The InChIKey is BMWFSFNEUAYXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3P2S4.C12H10O2P2S4.C12H16O2/c1-15-14(17)18-11-4-8-13(9-5-11)20(22)23-19(21,24-20)12-6-2-10(16)3-7-12;13-9-1-5-11(6-2-9)15(17)19-16(18,20-15)12-7-3-10(14)4-8-12;1-9-7-5-6-8-10(9)11(13)14-12(2,3)4/h2-9,16H,1H3,(H,15,17);1-8,13-14H;5-8H,1-4H3.

What are the key properties of tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate?

tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate has a molecular weight of 1002.16 g/mol, XLogP of 11.26, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methylbenzoate;4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenol;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] N-methylcarbamate is sourced from PubChem (CID 91478316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).