7-hydroxyheptyl phenylmethanesulfonate

C14H22O4S — CID 178179287

IUPAC7-hydroxyheptyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCCCCCCO
InChIInChI=1S/C14H22O4S/c15-11-7-2-1-3-8-12-18-19(16,17)13-14-9-5-4-6-10-14/h4-6,9-10,15H,1-3,7-8,11-13H2
InChIKeyVDMQFLLIOGXZSY-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.48
Rot. Bonds10

About 7-hydroxyheptyl phenylmethanesulfonate

7-hydroxyheptyl phenylmethanesulfonate (PubChem CID 178179287) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 7-hydroxyheptyl phenylmethanesulfonate.

Molecular Properties

Compound Name7-hydroxyheptyl phenylmethanesulfonate
PubChem CID178179287
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name7-hydroxyheptyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCCCCCCO
InChIInChI=1S/C14H22O4S/c15-11-7-2-1-3-8-12-18-19(16,17)13-14-9-5-4-6-10-14/h4-6,9-10,15H,1-3,7-8,11-13H2
InChIKeyVDMQFLLIOGXZSY-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

6-hydroxyhexyl benzenesulfonate
CID 139815295
4-benzylsulfonylbutan-1-ol
CID 68839757
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
benzylsulfonyloxymethylphosphonic acid
CID 87100261
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
benzylsulfonyl 3-hydroxypropanoate
CID 171561770
N-(5-hydroxypentyl)-N-methyl-1-phenylmethanesulfonamide
CID 103924551
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
3-(5-hydroxypentoxysulfonyl)propanoic acid
CID 174633083
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyheptyl phenylmethanesulfonate?
The IUPAC name of 7-hydroxyheptyl phenylmethanesulfonate (CID 178179287) is 7-hydroxyheptyl phenylmethanesulfonate.
What is the SMILES notation for 7-hydroxyheptyl phenylmethanesulfonate?
The canonical SMILES for 7-hydroxyheptyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCCCCCCCO.
What is the InChIKey of 7-hydroxyheptyl phenylmethanesulfonate?
The InChIKey is VDMQFLLIOGXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c15-11-7-2-1-3-8-12-18-19(16,17)13-14-9-5-4-6-10-14/h4-6,9-10,15H,1-3,7-8,11-13H2.
What are the key properties of 7-hydroxyheptyl phenylmethanesulfonate?
7-hydroxyheptyl phenylmethanesulfonate has a molecular weight of 286.39 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyheptyl phenylmethanesulfonate is sourced from PubChem (CID 178179287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).