7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid

C37H45NO6S — CID 23431375

IUPAC7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid
SMILES[C-]#[N+]C(CCCCC(C)(C(=O)O)c1ccc(C)cc1)(CCCCC(C)(C(=O)O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H45NO6S/c1-27-11-17-30(18-12-27)35(4,33(39)40)23-7-9-25-37(38-6,45(43,44)32-21-15-29(3)16-22-32)26-10-8-24-36(5,34(41)42)31-19-13-28(2)14-20-31/h11-22H,7-10,23-26H2,1-5H3,(H,39,40)(H,41,42)
InChIKeyYGYDVHYOTGFVRF-UHFFFAOYSA-N
MW631.84 g/mol
LogP8.21
Rot. Bonds16

About 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid

7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid (PubChem CID 23431375) has the molecular formula C37H45NO6S and a molecular weight of 631.84 g/mol. Its IUPAC name is 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid.

Molecular Properties

Compound Name7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid
PubChem CID23431375
Molecular FormulaC37H45NO6S
Molecular Weight631.84 g/mol
Exact Mass631.30
IUPAC Name7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid
SMILES[C-]#[N+]C(CCCCC(C)(C(=O)O)c1ccc(C)cc1)(CCCCC(C)(C(=O)O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H45NO6S/c1-27-11-17-30(18-12-27)35(4,33(39)40)23-7-9-25-37(38-6,45(43,44)32-21-15-29(3)16-22-32)26-10-8-24-36(5,34(41)42)31-19-13-28(2)14-20-31/h11-22H,7-10,23-26H2,1-5H3,(H,39,40)(H,41,42)
InChIKeyYGYDVHYOTGFVRF-UHFFFAOYSA-N
XLogP8.21
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.84
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate
CID 11479085
[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium
CID 142212066
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
1-(fluoro-isocyano-phenylmethyl)sulfonyl-4-methylbenzene
CID 54327305
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid
CID 87406047
1-(1-isocyano-1-phenylbut-3-enyl)sulfonyl-4-methylbenzene
CID 22216449
2-amino-2-[4-[1,2-diamino-1-(4-methylphenyl)sulfonyl-2-oxoethyl]phenyl]-2-(4-methylphenyl)sulfonylacetamide
CID 67643685
2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
4-[1-hydroxy-2-(4-methylphenyl)propan-2-yl]sulfonylphenol
CID 139679371

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid?
The IUPAC name of 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid (CID 23431375) is 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid.
What is the SMILES notation for 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid?
The canonical SMILES for 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid is [C-]#[N+]C(CCCCC(C)(C(=O)O)c1ccc(C)cc1)(CCCCC(C)(C(=O)O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid?
The InChIKey is YGYDVHYOTGFVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO6S/c1-27-11-17-30(18-12-27)35(4,33(39)40)23-7-9-25-37(38-6,45(43,44)32-21-15-29(3)16-22-32)26-10-8-24-36(5,34(41)42)31-19-13-28(2)14-20-31/h11-22H,7-10,23-26H2,1-5H3,(H,39,40)(H,41,42).
What are the key properties of 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid?
7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid has a molecular weight of 631.84 g/mol, XLogP of 8.21, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid is sourced from PubChem (CID 23431375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).