CID 88999479

C22H29BO3S — CID 88999479

IUPAC—
SMILES[B]C/C=C(\C)CC(C1=C(C)C(=O)CCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29BO3S/c1-15-6-8-18(9-7-15)27(25,26)20(14-16(2)11-13-23)21-17(3)19(24)10-12-22(21,4)5/h6-9,11,20H,10,12-14H2,1-5H3/b16-11+
InChIKeyOYLRBQCKEOXHNV-LFIBNONCSA-N
MW384.35 g/mol
LogP4.77
Rot. Bonds6

About CID 88999479

CID 88999479 (PubChem CID 88999479) has the molecular formula C22H29BO3S and a molecular weight of 384.35 g/mol.

Molecular Properties

Compound NameCID 88999479
PubChem CID88999479
Molecular FormulaC22H29BO3S
Molecular Weight384.35 g/mol
Exact Mass384.19
IUPAC Name—
SMILES[B]C/C=C(\C)CC(C1=C(C)C(=O)CCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29BO3S/c1-15-6-8-18(9-7-15)27(25,26)20(14-16(2)11-13-23)21-17(3)19(24)10-12-22(21,4)5/h6-9,11,20H,10,12-14H2,1-5H3/b16-11+
InChIKeyOYLRBQCKEOXHNV-LFIBNONCSA-N
XLogP4.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-diene-1,5-diol
CID 70169338
[1-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dien-5-yl] acetate
CID 70167126
bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane
CID 72652811
[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 54282598
[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
CID 54229412
1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 160505763
(4-bromo-3-methylbut-2-enyl) acetate;3-[5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;bromo-[3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]-triphenyl-λ5-phosphane;1-[5-bromo-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-3-enyl]sulfonyl-4-methylbenzene;3-[5-[bromo(triphenyl)-λ5-phosphanyl]-3-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;3-[5-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]-2,4,4-trimethylcyclohex-2-en-1-one;3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol;[(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pent-2-enyl] acetate;2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one;2,4,4-trimethyl-3-[(7E,9E,11E)-3,7,12,16-tetramethyl-1,18-bis-(4-methylphenyl)sulfonyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]cyclohex-2-en-1-one
CID 161180918
4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene
CID 118238665
[(2S)-2-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)ethyl]azanium
CID 9168606
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425
3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 16751938
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848

Frequently Asked Questions

What is the IUPAC name of CID 88999479?
The IUPAC name of CID 88999479 (CID 88999479) is not available.
What is the SMILES notation for CID 88999479?
The canonical SMILES for CID 88999479 is [B]C/C=C(\C)CC(C1=C(C)C(=O)CCC1(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 88999479?
The InChIKey is OYLRBQCKEOXHNV-LFIBNONCSA-N. The full InChI is InChI=1S/C22H29BO3S/c1-15-6-8-18(9-7-15)27(25,26)20(14-16(2)11-13-23)21-17(3)19(24)10-12-22(21,4)5/h6-9,11,20H,10,12-14H2,1-5H3/b16-11+.
What are the key properties of CID 88999479?
CID 88999479 has a molecular weight of 384.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88999479 is sourced from PubChem (CID 88999479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).