4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)

C78H86Cl3NO20S4 — CID 157177154

IUPAC4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)
SMILESC.C.CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(Cl)cc2)ccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.Cc1cc(-c2cccc(Cl)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2Cl)ccc1C(=O)O
InChIInChI=1S/C21H26ClNO4S.2C14H11ClO2.3C9H10O4S.2CH4/c1-2-3-4-5-6-7-14-28(26,27)23-20-15-17(10-13-19(20)21(24)25)16-8-11-18(22)12-9-16;1-9-7-11(5-6-13(9)14(16)17)10-3-2-4-12(15)8-10;1-9-8-10(6-7-11(9)14(16)17)12-4-2-3-5-13(12)15;3*1-14(12,13)6-7-4-2-3-5-8(7)9(10)11;;/h8-13,15,23H,2-7,14H2,1H3,(H,24,25);2*2-8H,1H3,(H,16,17);3*2-5H,6H2,1H3,(H,10,11);2*1H4
InChIKeyAODKMFMZAKSJTL-UHFFFAOYSA-N
MW1592.16 g/mol
LogP17.90
Rot. Bonds24

About 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)

4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid) (PubChem CID 157177154) has the molecular formula C78H86Cl3NO20S4 and a molecular weight of 1592.16 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid).

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)
PubChem CID157177154
Molecular FormulaC78H86Cl3NO20S4
Molecular Weight1592.16 g/mol
Exact Mass1589.37
IUPAC Name4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)
SMILESC.C.CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(Cl)cc2)ccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.Cc1cc(-c2cccc(Cl)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2Cl)ccc1C(=O)O
InChIInChI=1S/C21H26ClNO4S.2C14H11ClO2.3C9H10O4S.2CH4/c1-2-3-4-5-6-7-14-28(26,27)23-20-15-17(10-13-19(20)21(24)25)16-8-11-18(22)12-9-16;1-9-7-11(5-6-13(9)14(16)17)10-3-2-4-12(15)8-10;1-9-8-10(6-7-11(9)14(16)17)12-4-2-3-5-13(12)15;3*1-14(12,13)6-7-4-2-3-5-8(7)9(10)11;;/h8-13,15,23H,2-7,14H2,1H3,(H,24,25);2*2-8H,1H3,(H,16,17);3*2-5H,6H2,1H3,(H,10,11);2*1H4
InChIKeyAODKMFMZAKSJTL-UHFFFAOYSA-N
XLogP17.90
TPSA372.39 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.16
LogP ≤ 517.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid) with MolForge

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Related Compounds

5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
CID 44608762
2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid
CID 122178570
N-(5-chloro-2-hydroxyphenyl)dodecane-1-sulfonamide
CID 5122438
N-(4-chloro-2-hydroxyphenyl)butane-1-sulfonamide
CID 81434097
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691257
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid
CID 139893151
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83046870
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
N-(5-chloro-2-methylphenyl)butane-1-sulfonamide
CID 6466028
2-[[2-[3-(4-butylphenyl)phenyl]acetyl]amino]-4-chlorobenzoic acid
CID 146620035

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)?
The IUPAC name of 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid) (CID 157177154) is 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid).
What is the SMILES notation for 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)?
The canonical SMILES for 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid) is C.C.CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(Cl)cc2)ccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.CS(=O)(=O)Cc1ccccc1C(=O)O.Cc1cc(-c2cccc(Cl)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)?
The InChIKey is AODKMFMZAKSJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4S.2C14H11ClO2.3C9H10O4S.2CH4/c1-2-3-4-5-6-7-14-28(26,27)23-20-15-17(10-13-19(20)21(24)25)16-8-11-18(22)12-9-16;1-9-7-11(5-6-13(9)14(16)17)10-3-2-4-12(15)8-10;1-9-8-10(6-7-11(9)14(16)17)12-4-2-3-5-13(12)15;3*1-14(12,13)6-7-4-2-3-5-8(7)9(10)11;;/h8-13,15,23H,2-7,14H2,1H3,(H,24,25);2*2-8H,1H3,(H,16,17);3*2-5H,6H2,1H3,(H,10,11);2*1H4.
What are the key properties of 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)?
4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid) has a molecular weight of 1592.16 g/mol, XLogP of 17.90, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid) is sourced from PubChem (CID 157177154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).