5-(benzenesulfonyl)-5-pentoxyoctan-4-one

C19H30O4S — CID 174761705

IUPAC5-(benzenesulfonyl)-5-pentoxyoctan-4-one
SMILESCCCCCOC(CCC)(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-4-7-11-16-23-19(15-6-3,18(20)12-5-2)24(21,22)17-13-9-8-10-14-17/h8-10,13-14H,4-7,11-12,15-16H2,1-3H3
InChIKeySIHUNQCGPRPETH-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.53
Rot. Bonds12

About 5-(benzenesulfonyl)-5-pentoxyoctan-4-one

5-(benzenesulfonyl)-5-pentoxyoctan-4-one (PubChem CID 174761705) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-5-pentoxyoctan-4-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-5-pentoxyoctan-4-one
PubChem CID174761705
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name5-(benzenesulfonyl)-5-pentoxyoctan-4-one
SMILESCCCCCOC(CCC)(C(=O)CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O4S/c1-4-7-11-16-23-19(15-6-3,18(20)12-5-2)24(21,22)17-13-9-8-10-14-17/h8-10,13-14H,4-7,11-12,15-16H2,1-3H3
InChIKeySIHUNQCGPRPETH-UHFFFAOYSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3042010
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CID 15323076
CID 15323076
CID 11035149
CID 11035149
CID 11121367
CID 11121367
CID 11437588
CID 11437588
CID 11727958
CID 11727958
CID 15690047
CID 15690047
CID 134830590
CID 134830590
CID 134900709
CID 134900709
CID 134900710
CID 134900710
CID 134907364
CID 134907364
CID 134907441
CID 134907441

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-5-pentoxyoctan-4-one?
The IUPAC name of 5-(benzenesulfonyl)-5-pentoxyoctan-4-one (CID 174761705) is 5-(benzenesulfonyl)-5-pentoxyoctan-4-one.
What is the SMILES notation for 5-(benzenesulfonyl)-5-pentoxyoctan-4-one?
The canonical SMILES for 5-(benzenesulfonyl)-5-pentoxyoctan-4-one is CCCCCOC(CCC)(C(=O)CCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-5-pentoxyoctan-4-one?
The InChIKey is SIHUNQCGPRPETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-4-7-11-16-23-19(15-6-3,18(20)12-5-2)24(21,22)17-13-9-8-10-14-17/h8-10,13-14H,4-7,11-12,15-16H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-5-pentoxyoctan-4-one?
5-(benzenesulfonyl)-5-pentoxyoctan-4-one has a molecular weight of 354.51 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-5-pentoxyoctan-4-one is sourced from PubChem (CID 174761705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).