9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol

C27H42O5S2 — CID 72511574

IUPAC9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol
SMILESCCC=CCC=CCC(SC)(C(O)CCCCCCCC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H42O5S2/c1-3-4-5-6-10-16-21-27(33-2,34(29,30)24-17-12-11-13-18-24)25(28)19-14-8-7-9-15-20-26-31-22-23-32-26/h4-5,10-13,16-18,25-26,28H,3,6-9,14-15,19-23H2,1-2H3
InChIKeyOYPGRRXNWSJCCY-UHFFFAOYSA-N
MW510.76 g/mol
LogP6.29
Rot. Bonds17

About 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol

9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol (PubChem CID 72511574) has the molecular formula C27H42O5S2 and a molecular weight of 510.76 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol.

Molecular Properties

Compound Name9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol
PubChem CID72511574
Molecular FormulaC27H42O5S2
Molecular Weight510.76 g/mol
Exact Mass510.25
IUPAC Name9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol
SMILESCCC=CCC=CCC(SC)(C(O)CCCCCCCC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H42O5S2/c1-3-4-5-6-10-16-21-27(33-2,34(29,30)24-17-12-11-13-18-24)25(28)19-14-8-7-9-15-20-26-31-22-23-32-26/h4-5,10-13,16-18,25-26,28H,3,6-9,14-15,19-23H2,1-2H3
InChIKeyOYPGRRXNWSJCCY-UHFFFAOYSA-N
XLogP6.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
CID 11730760
(Z)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
CID 101929828
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378
Methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate
CID 134917860
2-[2-(Benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane
CID 135050252
(4R)-4-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
CID 138968731
2-[5-(Benzenesulfonyl)pentyl]-2-hexyl-1,3-dioxolane
CID 11210860
(2S)-2-[(1R)-5-(benzenesulfonyl)-1-(ethoxymethoxy)-3-methylidenepentyl]oxolane
CID 25209760
(11Z,14Z)-9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol
CID 59084402
2-[(3E,7E,11E)-5-(benzenesulfonyl)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane
CID 10436064

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol?
The IUPAC name of 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol (CID 72511574) is 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol.
What is the SMILES notation for 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol?
The canonical SMILES for 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol is CCC=CCC=CCC(SC)(C(O)CCCCCCCC1OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol?
The InChIKey is OYPGRRXNWSJCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5S2/c1-3-4-5-6-10-16-21-27(33-2,34(29,30)24-17-12-11-13-18-24)25(28)19-14-8-7-9-15-20-26-31-22-23-32-26/h4-5,10-13,16-18,25-26,28H,3,6-9,14-15,19-23H2,1-2H3.
What are the key properties of 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol?
9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol has a molecular weight of 510.76 g/mol, XLogP of 6.29, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol is sourced from PubChem (CID 72511574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).