bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid

C130H165Cl2F3N6O37P6S12 — CID 159668847

About bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid

bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid (PubChem CID 159668847) has the molecular formula C130H165Cl2F3N6O37P6S12 and a molecular weight of 3102.30 g/mol. Its IUPAC name is bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid.

Molecular Properties

• Compound Name: bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid
• PubChem CID: 159668847
• Molecular Formula: C130H165Cl2F3N6O37P6S12
• Molecular Weight: 3102.30 g/mol
• Exact Mass: 3098.56
• IUPAC Name: bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid
• SMILES: C.CC(C)(C)OC(=O)c1ccccc1O.CC(C)(C)OC(=O)c1ccccc1OC(=O)O.CC(C)(C)OC(=O)c1ccccc1OC(=O)O.CC(C)(C)OC(=O)c1ccccc1OC(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.CN.CNC(=O)O.CNC(=O)O.CNC(=O)OC(C)(C)C.CNC(=O)OC(C)(C)C.CNC(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.Cc1ccccc1C(=O)OC(C)(C)C.Cc1ccccc1C(=O)OC(C)(C)C.O=C(C(Cl)Cl)C(F)(F)F.Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1
• InChI: InChI=1S/C24H22O6P2S4.C14H13NO3P2S4.2C12H14O5.C12H10O2P2S4.2C12H16O2.C11H14O3.2C6H13NO2.C3HCl2F3O.2C2H5NO2.CH5N.CH4/c1-24(2,3)30-22(26)20-6-4-5-7-21(20)29-23(27)28-17-10-14-19(15-11-17)32(34)35-31(33,36-32)18-12-8-16(25)9-13-18;1-15-14(17)18-11-4-8-13(9-5-11)20(22)23-19(21,24-20)12-6-2-10(16)3-7-12;2*1-12(2,3)17-10(13)8-6-4-5-7-9(8)16-11(14)15;13-9-1-5-11(6-2-9)15(17)19-16(18,20-15)12-7-3-10(14)4-8-12;2*1-9-7-5-6-8-10(9)11(13)14-12(2,3)4;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;2*1-6(2,3)9-5(8)7-4;4-2(5)1(9)3(6,7)8;2*1-3-2(4)5;1-2;/h4-15,25H,1-3H3;2-9,16H,1H3,(H,15,17);2*4-7H,1-3H3,(H,14,15);1-8,13-14H;2*5-8H,1-4H3;4-7,12H,1-3H3;2*1-4H3,(H,7,8);2H;2*3H,1H3,(H,4,5);2H2,1H3;1H4
• InChIKey: MTTIHYLHBSHWOK-UHFFFAOYSA-N
• XLogP: 33.11
• TPSA: 644.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 46
• Rotatable Bonds: 18
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3102.30
LogP ≤ 5	33.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid?

The IUPAC name of bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid (CID 159668847) is bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid.

What is the SMILES notation for bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid?

The canonical SMILES for bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid is C.CC(C)(C)OC(=O)c1ccccc1O.CC(C)(C)OC(=O)c1ccccc1OC(=O)O.CC(C)(C)OC(=O)c1ccccc1OC(=O)O.CC(C)(C)OC(=O)c1ccccc1OC(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.CN.CNC(=O)O.CNC(=O)O.CNC(=O)OC(C)(C)C.CNC(=O)OC(C)(C)C.CNC(=O)Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.Cc1ccccc1C(=O)OC(C)(C)C.Cc1ccccc1C(=O)OC(C)(C)C.O=C(C(Cl)Cl)C(F)(F)F.Oc1ccc(P2(=S)SP(=S)(c3ccc(O)cc3)S2)cc1.

What is the InChIKey of bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid?

The InChIKey is MTTIHYLHBSHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6P2S4.C14H13NO3P2S4.2C12H14O5.C12H10O2P2S4.2C12H16O2.C11H14O3.2C6H13NO2.C3HCl2F3O.2C2H5NO2.CH5N.CH4/c1-24(2,3)30-22(26)20-6-4-5-7-21(20)29-23(27)28-17-10-14-19(15-11-17)32(34)35-31(33,36-32)18-12-8-16(25)9-13-18;1-15-14(17)18-11-4-8-13(9-5-11)20(22)23-19(21,24-20)12-6-2-10(16)3-7-12;2*1-12(2,3)17-10(13)8-6-4-5-7-9(8)16-11(14)15;13-9-1-5-11(6-2-9)15(17)19-16(18,20-15)12-7-3-10(14)4-8-12;2*1-9-7-5-6-8-10(9)11(13)14-12(2,3)4;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;2*1-6(2,3)9-5(8)7-4;4-2(5)1(9)3(6,7)8;2*1-3-2(4)5;1-2;/h4-15,25H,1-3H3;2-9,16H,1H3,(H,15,17);2*4-7H,1-3H3,(H,14,15);1-8,13-14H;2*5-8H,1-4H3;4-7,12H,1-3H3;2*1-4H3,(H,7,8);2H;2*3H,1H3,(H,4,5);2H2,1H3;1H4.

What are the key properties of bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid?

bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid has a molecular weight of 3102.30 g/mol, XLogP of 33.11, 18 rotatable bonds, 15 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2-hydroxybenzoate;tert-butyl 2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);3,3-dichloro-1,1,1-trifluoropropan-2-one;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;methanamine;methane;methylcarbamic acid is sourced from PubChem (CID 159668847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).