benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane

C78H80O11S3 — CID 91179657

IUPACbenzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane
SMILESCC1c2ccccc2-c2ccccc21.CCCCCCCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.O=S(=O)(O)c1cc2ccc3cccc4ccc(c1)c2c34.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C16H10O3S.C15H16.C14H8O5S.C14H12.C13H28.C6H6O3S/c17-20(18,19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14;1-3-5-7-9-11-13-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h1-9H,(H,17,18,19);3-10H,11H2,1-2H3;1-7H,(H,17,18,19);2-10H,1H3;3-13H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyMNSZCBORPBMDCD-UHFFFAOYSA-N
MW1289.69 g/mol
LogP19.50
Rot. Bonds15

About benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane

benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane (PubChem CID 91179657) has the molecular formula C78H80O11S3 and a molecular weight of 1289.69 g/mol. Its IUPAC name is benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane.

Molecular Properties

Compound Namebenzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane
PubChem CID91179657
Molecular FormulaC78H80O11S3
Molecular Weight1289.69 g/mol
Exact Mass1288.49
IUPAC Namebenzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane
SMILESCC1c2ccccc2-c2ccccc21.CCCCCCCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.O=S(=O)(O)c1cc2ccc3cccc4ccc(c1)c2c34.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C16H10O3S.C15H16.C14H8O5S.C14H12.C13H28.C6H6O3S/c17-20(18,19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14;1-3-5-7-9-11-13-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h1-9H,(H,17,18,19);3-10H,11H2,1-2H3;1-7H,(H,17,18,19);2-10H,1H3;3-13H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyMNSZCBORPBMDCD-UHFFFAOYSA-N
XLogP19.50
TPSA197.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.69
LogP ≤ 519.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
CID 91521840
benzenesulfonic acid;nonane
CID 158294552
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
2-octylanthracene-9,10-dione
CID 141254876
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
2-[4-[(4-methylphenyl)methyl]phenyl]sulfonylnaphthalene
CID 54552474
8-decylnaphthalene-2-sulfonic acid
CID 101315066

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane?
The IUPAC name of benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane (CID 91179657) is benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane.
What is the SMILES notation for benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane?
The canonical SMILES for benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane is CC1c2ccccc2-c2ccccc21.CCCCCCCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21.O=S(=O)(O)c1cc2ccc3cccc4ccc(c1)c2c34.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane?
The InChIKey is MNSZCBORPBMDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O3S.C15H16.C14H8O5S.C14H12.C13H28.C6H6O3S/c17-20(18,19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14;1-3-5-7-9-11-13-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h1-9H,(H,17,18,19);3-10H,11H2,1-2H3;1-7H,(H,17,18,19);2-10H,1H3;3-13H2,1-2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane?
benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane has a molecular weight of 1289.69 g/mol, XLogP of 19.50, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;9,10-dioxoanthracene-2-sulfonic acid;9-methyl-9H-fluorene;1-methyl-4-[(4-methylphenyl)methyl]benzene;pyrene-2-sulfonic acid;tridecane is sourced from PubChem (CID 91179657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).