(2S)-6-phenylhexane-2-sulfonate

C12H17O3S- — CID 86738785

IUPAC(2S)-6-phenylhexane-2-sulfonate
SMILESC[C@@H](CCCCc1ccccc1)S(=O)(=O)[O-]
InChIInChI=1S/C12H18O3S/c1-11(16(13,14)15)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3,(H,13,14,15)/p-1/t11-/m0/s1
InChIKeyXKFAPHQAQPTLJX-NSHDSACASA-M
MW241.33 g/mol
LogP2.33
Rot. Bonds6

About (2S)-6-phenylhexane-2-sulfonate

(2S)-6-phenylhexane-2-sulfonate (PubChem CID 86738785) has the molecular formula C12H17O3S- and a molecular weight of 241.33 g/mol. Its IUPAC name is (2S)-6-phenylhexane-2-sulfonate.

Molecular Properties

Compound Name(2S)-6-phenylhexane-2-sulfonate
PubChem CID86738785
Molecular FormulaC12H17O3S-
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name(2S)-6-phenylhexane-2-sulfonate
SMILESC[C@@H](CCCCc1ccccc1)S(=O)(=O)[O-]
InChIInChI=1S/C12H18O3S/c1-11(16(13,14)15)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3,(H,13,14,15)/p-1/t11-/m0/s1
InChIKeyXKFAPHQAQPTLJX-NSHDSACASA-M
XLogP2.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.33
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

5-methylheptylbenzene
CID 564254
disodium;undecylbenzene;sulfate
CID 159605897
6-phenylhexan-2-ylbenzene
CID 19704587
4-phenylbutylbenzene
CID 141301927
2-methyl-7-phenylheptan-3-ol
CID 10976646
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
[(2R)-5-phenylpentan-2-yl] methanesulfonate
CID 22827842
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
hafnium;4-phenylbutylbenzene
CID 175889972

Frequently Asked Questions

What is the IUPAC name of (2S)-6-phenylhexane-2-sulfonate?
The IUPAC name of (2S)-6-phenylhexane-2-sulfonate (CID 86738785) is (2S)-6-phenylhexane-2-sulfonate.
What is the SMILES notation for (2S)-6-phenylhexane-2-sulfonate?
The canonical SMILES for (2S)-6-phenylhexane-2-sulfonate is C[C@@H](CCCCc1ccccc1)S(=O)(=O)[O-].
What is the InChIKey of (2S)-6-phenylhexane-2-sulfonate?
The InChIKey is XKFAPHQAQPTLJX-NSHDSACASA-M. The full InChI is InChI=1S/C12H18O3S/c1-11(16(13,14)15)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11H,5-7,10H2,1H3,(H,13,14,15)/p-1/t11-/m0/s1.
What are the key properties of (2S)-6-phenylhexane-2-sulfonate?
(2S)-6-phenylhexane-2-sulfonate has a molecular weight of 241.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-phenylhexane-2-sulfonate is sourced from PubChem (CID 86738785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).