dodecyl benzenesulfonate;phenylsulfanylbenzene

C30H40O3S2 — CID 172842566

IUPACdodecyl benzenesulfonate;phenylsulfanylbenzene
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H30O3S.C12H10S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13,15-16H,2-10,14,17H2,1H3;1-10H
InChIKeyWZJNUKLPPUHIDT-UHFFFAOYSA-N
MW512.78 g/mol
LogP9.15
Rot. Bonds15

About dodecyl benzenesulfonate;phenylsulfanylbenzene

dodecyl benzenesulfonate;phenylsulfanylbenzene (PubChem CID 172842566) has the molecular formula C30H40O3S2 and a molecular weight of 512.78 g/mol. Its IUPAC name is dodecyl benzenesulfonate;phenylsulfanylbenzene.

Molecular Properties

Compound Namedodecyl benzenesulfonate;phenylsulfanylbenzene
PubChem CID172842566
Molecular FormulaC30H40O3S2
Molecular Weight512.78 g/mol
Exact Mass512.24
IUPAC Namedodecyl benzenesulfonate;phenylsulfanylbenzene
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H30O3S.C12H10S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13,15-16H,2-10,14,17H2,1H3;1-10H
InChIKeyWZJNUKLPPUHIDT-UHFFFAOYSA-N
XLogP9.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of dodecyl benzenesulfonate;phenylsulfanylbenzene?
The IUPAC name of dodecyl benzenesulfonate;phenylsulfanylbenzene (CID 172842566) is dodecyl benzenesulfonate;phenylsulfanylbenzene.
What is the SMILES notation for dodecyl benzenesulfonate;phenylsulfanylbenzene?
The canonical SMILES for dodecyl benzenesulfonate;phenylsulfanylbenzene is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of dodecyl benzenesulfonate;phenylsulfanylbenzene?
The InChIKey is WZJNUKLPPUHIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C12H10S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13,15-16H,2-10,14,17H2,1H3;1-10H.
What are the key properties of dodecyl benzenesulfonate;phenylsulfanylbenzene?
dodecyl benzenesulfonate;phenylsulfanylbenzene has a molecular weight of 512.78 g/mol, XLogP of 9.15, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl benzenesulfonate;phenylsulfanylbenzene is sourced from PubChem (CID 172842566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).