4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid

C94H128O23S7 — CID 158697215

IUPAC4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid
SMILESC.C.C.C.C.C.C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.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.Cc1cccc2c(C)cccc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C12H12.C11H16.C10H8O3S.C10H14O3S.C8H10O3S.C8H8O2.4C7H8O3S.7CH4/c1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-4-10(3)11-7-5-9(2)6-8-11;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;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;;;;;;;/h3-8H,1-2H3;5-8,10H,4H2,1-3H3;1-7H,(H,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,9,10);4*2-5H,1H3,(H,8,9,10);7*1H4
InChIKeyORCJGAMJRAEZDQ-UHFFFAOYSA-N
MW1850.50 g/mol
LogP24.16
Rot. Bonds12

About 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid

4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid (PubChem CID 158697215) has the molecular formula C94H128O23S7 and a molecular weight of 1850.50 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid
PubChem CID158697215
Molecular FormulaC94H128O23S7
Molecular Weight1850.50 g/mol
Exact Mass1848.69
IUPAC Name4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid
SMILESC.C.C.C.C.C.C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.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.Cc1cccc2c(C)cccc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C12H12.C11H16.C10H8O3S.C10H14O3S.C8H10O3S.C8H8O2.4C7H8O3S.7CH4/c1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-4-10(3)11-7-5-9(2)6-8-11;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;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;;;;;;;/h3-8H,1-2H3;5-8,10H,4H2,1-3H3;1-7H,(H,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,9,10);4*2-5H,1H3,(H,8,9,10);7*1H4
InChIKeyORCJGAMJRAEZDQ-UHFFFAOYSA-N
XLogP24.16
TPSA417.89 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001850.50
LogP ≤ 524.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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CID 44377682
6-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-2-carboxylic acid
CID 44329105
CID 170852689
CID 170852689
4,8-Disulfonaphthalene-2,6-dicarboxylic acid
CID 18463197
2-Sulfonaphthalene-1-carboxylic acid
CID 19039261
3,7-Dicarboxynaphthalene-1,5-disulfinate
CID 67163183
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
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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid?
The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid (CID 158697215) is 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid?
The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid is C.C.C.C.C.C.C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.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.Cc1cccc2c(C)cccc12.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid?
The InChIKey is ORCJGAMJRAEZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.C11H16.C10H8O3S.C10H14O3S.C8H10O3S.C8H8O2.4C7H8O3S.7CH4/c1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-4-10(3)11-7-5-9(2)6-8-11;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;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;;;;;;;/h3-8H,1-2H3;5-8,10H,4H2,1-3H3;1-7H,(H,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,9,10);4*2-5H,1H3,(H,8,9,10);7*1H4.
What are the key properties of 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid?
4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid has a molecular weight of 1850.50 g/mol, XLogP of 24.16, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonic acid;1-butan-2-yl-4-methylbenzene;3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid is sourced from PubChem (CID 158697215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).