henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate

C128H136K21O47P7S7 — CID 160637593

IUPAChenicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.Cc1cccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].O=P([O-])([O-])C(CCCc1ccc(Oc2ccccc2)cc1)S(=O)(=O)[O-].O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C23H25O7PS.C20H27O7PS.C19H25O7PS.C17H21O7PS.C17H21O6PS.C16H19O7PS.C16H19O6PS.21K/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18;1-20(2,3)16-10-12-17(13-11-16)27-18-8-4-6-15(14-18)7-5-9-19(28(21,22)23)29(24,25)26;1-2-5-15-10-12-17(13-11-15)26-18-8-3-6-16(14-18)7-4-9-19(27(20,21)22)28(23,24)25;1-13-5-2-8-15(11-13)24-16-9-3-6-14(12-16)7-4-10-17(25(18,19)20)26(21,22)23;1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(24(18,19)20)25(21,22)23;17-24(18,19)16(25(20,21)22)8-4-5-13-9-11-15(12-10-13)23-14-6-2-1-3-7-14;17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;;;;;;;;;;;;;;;;;;;/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29);4,6,8,10-14,19H,5,7,9H2,1-3H3,(H2,21,22,23)(H,24,25,26);3,6,8,10-14,19H,2,4-5,7,9H2,1H3,(H2,20,21,22)(H,23,24,25);2-3,5-6,8-9,11-12,17H,4,7,10H2,1H3,(H2,18,19,20)(H,21,22,23);5-12,17H,2-4H2,1H3,(H2,18,19,20)(H,21,22,23);1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;;;;;;;;;;;;;;;;;;;/q;;;;;;;21*+1/p-21
InChIKeyRISXDECGNLLGLK-UHFFFAOYSA-A
MW3688.79 g/mol
LogP-47.60
Rot. Bonds58

About henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate

henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate (PubChem CID 160637593) has the molecular formula C128H136K21O47P7S7 and a molecular weight of 3688.79 g/mol. Its IUPAC name is henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate.

Molecular Properties

Compound Namehenicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate
PubChem CID160637593
Molecular FormulaC128H136K21O47P7S7
Molecular Weight3688.79 g/mol
Exact Mass3683.68
IUPAC Namehenicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.Cc1cccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].O=P([O-])([O-])C(CCCc1ccc(Oc2ccccc2)cc1)S(=O)(=O)[O-].O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C23H25O7PS.C20H27O7PS.C19H25O7PS.C17H21O7PS.C17H21O6PS.C16H19O7PS.C16H19O6PS.21K/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18;1-20(2,3)16-10-12-17(13-11-16)27-18-8-4-6-15(14-18)7-5-9-19(28(21,22)23)29(24,25)26;1-2-5-15-10-12-17(13-11-15)26-18-8-3-6-16(14-18)7-4-9-19(27(20,21)22)28(23,24)25;1-13-5-2-8-15(11-13)24-16-9-3-6-14(12-16)7-4-10-17(25(18,19)20)26(21,22)23;1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(24(18,19)20)25(21,22)23;17-24(18,19)16(25(20,21)22)8-4-5-13-9-11-15(12-10-13)23-14-6-2-1-3-7-14;17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;;;;;;;;;;;;;;;;;;;/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29);4,6,8,10-14,19H,5,7,9H2,1-3H3,(H2,21,22,23)(H,24,25,26);3,6,8,10-14,19H,2,4-5,7,9H2,1H3,(H2,20,21,22)(H,23,24,25);2-3,5-6,8-9,11-12,17H,4,7,10H2,1H3,(H2,18,19,20)(H,21,22,23);5-12,17H,2-4H2,1H3,(H2,18,19,20)(H,21,22,23);1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;;;;;;;;;;;;;;;;;;;/q;;;;;;;21*+1/p-21
InChIKeyRISXDECGNLLGLK-UHFFFAOYSA-A
XLogP-47.60
TPSA888.88 Ų
H-Bond Donors
H-Bond Acceptors47
Rotatable Bonds58
Heavy Atoms210
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003688.79
LogP ≤ 5-47.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1047

Analyze henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate?
The IUPAC name of henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate (CID 160637593) is henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate.
What is the SMILES notation for henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate?
The canonical SMILES for henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate is CC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.Cc1cccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].O=P([O-])([O-])C(CCCc1ccc(Oc2ccccc2)cc1)S(=O)(=O)[O-].O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate?
The InChIKey is RISXDECGNLLGLK-UHFFFAOYSA-A. The full InChI is InChI=1S/C23H25O7PS.C20H27O7PS.C19H25O7PS.C17H21O7PS.C17H21O6PS.C16H19O7PS.C16H19O6PS.21K/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18;1-20(2,3)16-10-12-17(13-11-16)27-18-8-4-6-15(14-18)7-5-9-19(28(21,22)23)29(24,25)26;1-2-5-15-10-12-17(13-11-15)26-18-8-3-6-16(14-18)7-4-9-19(27(20,21)22)28(23,24)25;1-13-5-2-8-15(11-13)24-16-9-3-6-14(12-16)7-4-10-17(25(18,19)20)26(21,22)23;1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(24(18,19)20)25(21,22)23;17-24(18,19)16(25(20,21)22)8-4-5-13-9-11-15(12-10-13)23-14-6-2-1-3-7-14;17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;;;;;;;;;;;;;;;;;;;/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29);4,6,8,10-14,19H,5,7,9H2,1-3H3,(H2,21,22,23)(H,24,25,26);3,6,8,10-14,19H,2,4-5,7,9H2,1H3,(H2,20,21,22)(H,23,24,25);2-3,5-6,8-9,11-12,17H,4,7,10H2,1H3,(H2,18,19,20)(H,21,22,23);5-12,17H,2-4H2,1H3,(H2,18,19,20)(H,21,22,23);1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;;;;;;;;;;;;;;;;;;;/q;;;;;;;21*+1/p-21.
What are the key properties of henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate?
henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate has a molecular weight of 3688.79 g/mol, XLogP of -47.60, 58 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for henicosapotassium;4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[3-(3-methylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate;4-[4-(4-methylphenyl)phenyl]-1-phosphonatobutane-1-sulfonate;4-(4-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate;4-(4-phenylphenyl)-1-phosphonatobutane-1-sulfonate;1-phosphonato-4-[3-(4-propylphenoxy)phenyl]butane-1-sulfonate is sourced from PubChem (CID 160637593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).