7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one

C22H34O3S — CID 58145118

IUPAC7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
SMILESCc1c(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2C
InChIInChI=1S/C22H34O3S/c1-16-10-12-21-17(2)18(11-13-20(16)21)15-19(23)9-7-6-8-14-26(24,25)22(3,4)5/h11,13,16H,6-10,12,14-15H2,1-5H3
InChIKeyQNIHIOYCABRQRY-UHFFFAOYSA-N
MW378.58 g/mol
LogP4.93
Rot. Bonds8

About 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one

7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one (PubChem CID 58145118) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
PubChem CID58145118
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
SMILESCc1c(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2C
InChIInChI=1S/C22H34O3S/c1-16-10-12-21-17(2)18(11-13-20(16)21)15-19(23)9-7-6-8-14-26(24,25)22(3,4)5/h11,13,16H,6-10,12,14-15H2,1-5H3
InChIKeyQNIHIOYCABRQRY-UHFFFAOYSA-N
XLogP4.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one (CID 58145118) is 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one is Cc1c(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2C.
What is the InChIKey of 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one?
The InChIKey is QNIHIOYCABRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3S/c1-16-10-12-21-17(2)18(11-13-20(16)21)15-19(23)9-7-6-8-14-26(24,25)22(3,4)5/h11,13,16H,6-10,12,14-15H2,1-5H3.
What are the key properties of 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one?
7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one has a molecular weight of 378.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one is sourced from PubChem (CID 58145118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).