6-phenyldodecane-1-sulfonate

C18H29O3S- — CID 100958077

IUPAC6-phenyldodecane-1-sulfonate
SMILESCCCCCCC(CCCCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C18H30O3S/c1-2-3-4-7-12-17(18-13-8-5-9-14-18)15-10-6-11-16-22(19,20)21/h5,8-9,13-14,17H,2-4,6-7,10-12,15-16H2,1H3,(H,19,20,21)/p-1
InChIKeyXKPVNCVVPSNOED-UHFFFAOYSA-M
MW325.49 g/mol
LogP4.85
Rot. Bonds12

About 6-phenyldodecane-1-sulfonate

6-phenyldodecane-1-sulfonate (PubChem CID 100958077) has the molecular formula C18H29O3S- and a molecular weight of 325.49 g/mol. Its IUPAC name is 6-phenyldodecane-1-sulfonate.

Molecular Properties

Compound Name6-phenyldodecane-1-sulfonate
PubChem CID100958077
Molecular FormulaC18H29O3S-
Molecular Weight325.49 g/mol
Exact Mass325.18
IUPAC Name6-phenyldodecane-1-sulfonate
SMILESCCCCCCC(CCCCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C18H30O3S/c1-2-3-4-7-12-17(18-13-8-5-9-14-18)15-10-6-11-16-22(19,20)21/h5,8-9,13-14,17H,2-4,6-7,10-12,15-16H2,1H3,(H,19,20,21)/p-1
InChIKeyXKPVNCVVPSNOED-UHFFFAOYSA-M
XLogP4.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
CID 67584545
CID 67584545
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545
sodium;benzene;dodecane-1-sulfonate
CID 87709853
10-phenyltetradecan-5-ylbenzene
CID 22891787
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
3-phenylundecan-1-ol
CID 101150144
1-phenyltridecan-2-ylbenzene
CID 22919631
1-phenylundecan-2-ylbenzene
CID 22919994

Frequently Asked Questions

What is the IUPAC name of 6-phenyldodecane-1-sulfonate?
The IUPAC name of 6-phenyldodecane-1-sulfonate (CID 100958077) is 6-phenyldodecane-1-sulfonate.
What is the SMILES notation for 6-phenyldodecane-1-sulfonate?
The canonical SMILES for 6-phenyldodecane-1-sulfonate is CCCCCCC(CCCCCS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 6-phenyldodecane-1-sulfonate?
The InChIKey is XKPVNCVVPSNOED-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S/c1-2-3-4-7-12-17(18-13-8-5-9-14-18)15-10-6-11-16-22(19,20)21/h5,8-9,13-14,17H,2-4,6-7,10-12,15-16H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 6-phenyldodecane-1-sulfonate?
6-phenyldodecane-1-sulfonate has a molecular weight of 325.49 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyldodecane-1-sulfonate is sourced from PubChem (CID 100958077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).