bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide

C106H162O35S11 — CID 158109073

IUPACbis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide
SMILESC.C.C.C.C.C.C.C.C.CC.CC.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCCCCCC.Cc1cc(C)cc(S(=O)(=O)O)c1.Cc1ccc(C(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.O=S(=O)(O)c1cccc2ccccc12.O=S(=O)=O
InChIInChI=1S/C10H8O6S2.C10H8O3S.2C10H14O3S.C9H20.C8H10O3S.C8H8O2.4C7H8O3S.2C2H6.9CH4.O3S/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-5-7-9-8-6-4-2;1-6-3-7(2)5-8(4-6)12(9,10)11;1-6-2-4-7(5-3-6)8(9)10;4*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2;;;;;;;;;;1-4(2)3/h1-6H,(H,11,12,13)(H,14,15,16);1-7H,(H,11,12,13);2*4-8H,3H2,1-2H3,(H,11,12,13);3-9H2,1-2H3;3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,9,10);4*2-5H,1H3,(H,8,9,10);2*1-2H3;9*1H4;
InChIKeyPWMAPYRRZPANFC-UHFFFAOYSA-N
MW2349.16 g/mol
LogP27.05
Rot. Bonds21

About bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide

bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide (PubChem CID 158109073) has the molecular formula C106H162O35S11 and a molecular weight of 2349.16 g/mol. Its IUPAC name is bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide.

Molecular Properties

Compound Namebis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide
PubChem CID158109073
Molecular FormulaC106H162O35S11
Molecular Weight2349.16 g/mol
Exact Mass2346.78
IUPAC Namebis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide
SMILESC.C.C.C.C.C.C.C.C.CC.CC.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCCCCCC.Cc1cc(C)cc(S(=O)(=O)O)c1.Cc1ccc(C(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.O=S(=O)(O)c1cccc2ccccc12.O=S(=O)=O
InChIInChI=1S/C10H8O6S2.C10H8O3S.2C10H14O3S.C9H20.C8H10O3S.C8H8O2.4C7H8O3S.2C2H6.9CH4.O3S/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-5-7-9-8-6-4-2;1-6-3-7(2)5-8(4-6)12(9,10)11;1-6-2-4-7(5-3-6)8(9)10;4*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2;;;;;;;;;;1-4(2)3/h1-6H,(H,11,12,13)(H,14,15,16);1-7H,(H,11,12,13);2*4-8H,3H2,1-2H3,(H,11,12,13);3-9H2,1-2H3;3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,9,10);4*2-5H,1H3,(H,8,9,10);2*1-2H3;9*1H4;
InChIKeyPWMAPYRRZPANFC-UHFFFAOYSA-N
XLogP27.05
TPSA632.21 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002349.16
LogP ≤ 527.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide with MolForge

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Related Compounds

4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377682
6-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-2-carboxylic acid
CID 44329105
4,8-Disulfonaphthalene-2,6-dicarboxylic acid
CID 18463197
6-Methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 59590512
2-Fluoro-4-[1-[5,8,8-trimethyl-5-[2-[1,4,6-trimethyl-7-[1-(4-sulfophenyl)ethenyl]-4-[2-[1,4,4,6-tetramethyl-7-(4-sulfobenzoyl)-2,3-dihydronaphthalen-1-yl]ethyl]-2,3-dihydronaphthalen-1-yl]ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 135258909
Ethyl 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;ethyl 6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;6-methylsulfonyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 157303196
10-(2-Methylprop-2-enoyloxymethoxycarbonyl)anthracene-9-sulfonic acid;2-methylprop-2-enoyloxymethyl 4-(2-hydroxypropan-2-yl)naphthalene-1-carboxylate;2-methylprop-2-enoyloxymethyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1-carboxylate
CID 158801034
6,8,17,19-Tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
CID 15001887
Sodium dibutylsulfonaphthalenate
CID 129686205
6,12-Disulfoperylenetetra-carboxylic acid
CID 129772799
Potassium sodium 4-sulfonaphthalene-1,8-dicarboxylate 4-sulfonatonaphthalene-1,8-dicarboxylate (1/4/1/1)
CID 138401354
2-(Naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 157790978

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide?
The IUPAC name of bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide (CID 158109073) is bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide.
What is the SMILES notation for bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide?
The canonical SMILES for bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide is C.C.C.C.C.C.C.C.C.CC.CC.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCCCCCCCC.Cc1cc(C)cc(S(=O)(=O)O)c1.Cc1ccc(C(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.O=S(=O)(O)c1cccc2ccccc12.O=S(=O)=O.
What is the InChIKey of bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide?
The InChIKey is PWMAPYRRZPANFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S2.C10H8O3S.2C10H14O3S.C9H20.C8H10O3S.C8H8O2.4C7H8O3S.2C2H6.9CH4.O3S/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-5-7-9-8-6-4-2;1-6-3-7(2)5-8(4-6)12(9,10)11;1-6-2-4-7(5-3-6)8(9)10;4*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2;;;;;;;;;;1-4(2)3/h1-6H,(H,11,12,13)(H,14,15,16);1-7H,(H,11,12,13);2*4-8H,3H2,1-2H3,(H,11,12,13);3-9H2,1-2H3;3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,9,10);4*2-5H,1H3,(H,8,9,10);2*1-2H3;9*1H4;.
What are the key properties of bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide?
bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide has a molecular weight of 2349.16 g/mol, XLogP of 27.05, 21 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylbenzenesulfonic acid);3,5-dimethylbenzenesulfonic acid;ethane;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1,5-disulfonic acid;naphthalene-1-sulfonic acid;nonane;sulfur trioxide is sourced from PubChem (CID 158109073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).