(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride

C34H57ClO8S2 — CID 160912579

IUPAC(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride
SMILESCCCCCCC[C@@H](O)CCO.CCCCCCC[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C17H28O4S.C10H22O2.C7H7ClO2S/c1-3-4-5-6-7-8-16(18)13-14-21-22(19,20)17-11-9-15(2)10-12-17;1-2-3-4-5-6-7-10(12)8-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h9-12,16,18H,3-8,13-14H2,1-2H3;10-12H,2-9H2,1H3;2-5H,1H3/t16-;10-;/m11./s1
InChIKeySQZFKCJLCQLIOZ-OLNPDCBSSA-N
MW693.41 g/mol
LogP7.82
Rot. Bonds20

About (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride

(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride (PubChem CID 160912579) has the molecular formula C34H57ClO8S2 and a molecular weight of 693.41 g/mol. Its IUPAC name is (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride
PubChem CID160912579
Molecular FormulaC34H57ClO8S2
Molecular Weight693.41 g/mol
Exact Mass692.32
IUPAC Name(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride
SMILESCCCCCCC[C@@H](O)CCO.CCCCCCC[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C17H28O4S.C10H22O2.C7H7ClO2S/c1-3-4-5-6-7-8-16(18)13-14-21-22(19,20)17-11-9-15(2)10-12-17;1-2-3-4-5-6-7-10(12)8-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h9-12,16,18H,3-8,13-14H2,1-2H3;10-12H,2-9H2,1H3;2-5H,1H3/t16-;10-;/m11./s1
InChIKeySQZFKCJLCQLIOZ-OLNPDCBSSA-N
XLogP7.82
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.41
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
CID 19102388
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943

Frequently Asked Questions

What is the IUPAC name of (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride?
The IUPAC name of (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride (CID 160912579) is (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride?
The canonical SMILES for (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride is CCCCCCC[C@@H](O)CCO.CCCCCCC[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride?
The InChIKey is SQZFKCJLCQLIOZ-OLNPDCBSSA-N. The full InChI is InChI=1S/C17H28O4S.C10H22O2.C7H7ClO2S/c1-3-4-5-6-7-8-16(18)13-14-21-22(19,20)17-11-9-15(2)10-12-17;1-2-3-4-5-6-7-10(12)8-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h9-12,16,18H,3-8,13-14H2,1-2H3;10-12H,2-9H2,1H3;2-5H,1H3/t16-;10-;/m11./s1.
What are the key properties of (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride?
(3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride has a molecular weight of 693.41 g/mol, XLogP of 7.82, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-decane-1,3-diol;[(3R)-3-hydroxydecyl] 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 160912579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).