hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate

C153H257F3N3O18S8-7 — CID 159092192

About hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate

hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate (PubChem CID 159092192) has the molecular formula C153H257F3N3O18S8-7 and a molecular weight of 2740.27 g/mol. Its IUPAC name is hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate.

Molecular Properties

• Compound Name: hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate
• PubChem CID: 159092192
• Molecular Formula: C153H257F3N3O18S8-7
• Molecular Weight: 2740.27 g/mol
• Exact Mass: 2737.70
• IUPAC Name: hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate
• SMILES: CC(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCc1ccc(C(F)(F)F)cc1.CCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1.CCc1ccc2c(c1)CCC2.CCc1ccc2c(c1)OCCO2.CCc1ccc2ncsc2c1.CCc1cccc(C(=O)NC(C)C)c1.CCc1cccc2c1CCCC2
• InChI: InChI=1S/C14H21NO.C12H17NO.C12H16.C11H14.C10H12O2.C9H9F3.C9H9NS.7C7H14.6C4H10O2S.C3H8O2S/c1-4-13-5-7-14(8-6-13)15-9-11(2)16-12(3)10-15;1-4-10-6-5-7-11(8-10)12(14)13-9(2)3;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-2-9-6-7-10-4-3-5-11(10)8-9;1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-3-5-8(6-4-7)9(10,11)12;1-2-7-3-4-8-9(5-7)11-6-10-8;7*1-7-5-3-2-4-6-7;6*1-3-4(2)7(5)6;1-3(2)6(4)5/h5-8,11-12H,4,9-10H2,1-3H3;5-9H,4H2,1-3H3,(H,13,14);5,7-8H,2-4,6,9H2,1H3;6-8H,2-5H2,1H3;3-4,7H,2,5-6H2,1H3;3-6H,2H2,1H3;3-6H,2H2,1H3;7*7H,2-6H2,1H3;6*4H,3H2,1-2H3,(H,5,6);3H,1-2H3,(H,4,5)/p-7/t11-,12+
• InChIKey: FLUNVFCJVVKVJN-FCHNHSHFSA-G
• XLogP: 41.63
• TPSA: 353.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.27
LogP ≤ 5	41.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate?

The IUPAC name of hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate (CID 159092192) is hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate.

What is the SMILES notation for hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate?

The canonical SMILES for hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate is CC(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCC(C)S(=O)[O-].CCc1ccc(C(F)(F)F)cc1.CCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1.CCc1ccc2c(c1)CCC2.CCc1ccc2c(c1)OCCO2.CCc1ccc2ncsc2c1.CCc1cccc(C(=O)NC(C)C)c1.CCc1cccc2c1CCCC2.

What is the InChIKey of hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate?

The InChIKey is FLUNVFCJVVKVJN-FCHNHSHFSA-G. The full InChI is InChI=1S/C14H21NO.C12H17NO.C12H16.C11H14.C10H12O2.C9H9F3.C9H9NS.7C7H14.6C4H10O2S.C3H8O2S/c1-4-13-5-7-14(8-6-13)15-9-11(2)16-12(3)10-15;1-4-10-6-5-7-11(8-10)12(14)13-9(2)3;1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-2-9-6-7-10-4-3-5-11(10)8-9;1-2-8-3-4-9-10(7-8)12-6-5-11-9;1-2-7-3-5-8(6-4-7)9(10,11)12;1-2-7-3-4-8-9(5-7)11-6-10-8;7*1-7-5-3-2-4-6-7;6*1-3-4(2)7(5)6;1-3(2)6(4)5/h5-8,11-12H,4,9-10H2,1-3H3;5-9H,4H2,1-3H3,(H,13,14);5,7-8H,2-4,6,9H2,1H3;6-8H,2-5H2,1H3;3-4,7H,2,5-6H2,1H3;3-6H,2H2,1H3;3-6H,2H2,1H3;7*7H,2-6H2,1H3;6*4H,3H2,1-2H3,(H,5,6);3H,1-2H3,(H,4,5)/p-7/t11-,12+;;;;;;;;;;;;;;;;;;;;.

What are the key properties of hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate?

hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate has a molecular weight of 2740.27 g/mol, XLogP of 41.63, 23 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(butane-2-sulfinate);6-ethyl-1,3-benzothiazole;6-ethyl-2,3-dihydro-1,4-benzodioxine;5-ethyl-2,3-dihydro-1H-indene;(2S,6R)-4-(4-ethylphenyl)-2,6-dimethylmorpholine;3-ethyl-N-propan-2-ylbenzamide;5-ethyl-1,2,3,4-tetrahydronaphthalene;1-ethyl-4-(trifluoromethyl)benzene;heptakis(methylcyclohexane);propane-2-sulfinate is sourced from PubChem (CID 159092192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).