2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate

C20H26O5S2 — CID 12776927

IUPAC2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
SMILESCCCCC(OS(=O)(=O)c1ccc(C)cc1)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O5S2/c1-4-5-11-20(17(3)26(21,22)18-9-7-6-8-10-18)25-27(23,24)19-14-12-16(2)13-15-19/h6-10,12-15,17,20H,4-5,11H2,1-3H3
InChIKeyHHSGSVSFLCZTQN-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.12
Rot. Bonds9

About 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate

2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate (PubChem CID 12776927) has the molecular formula C20H26O5S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
PubChem CID12776927
Molecular FormulaC20H26O5S2
Molecular Weight410.56 g/mol
Exact Mass410.12
IUPAC Name2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
SMILESCCCCC(OS(=O)(=O)c1ccc(C)cc1)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O5S2/c1-4-5-11-20(17(3)26(21,22)18-9-7-6-8-10-18)25-27(23,24)19-14-12-16(2)13-15-19/h6-10,12-15,17,20H,4-5,11H2,1-3H3
InChIKeyHHSGSVSFLCZTQN-UHFFFAOYSA-N
XLogP4.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate
CID 88597348
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
heptan-3-yl benzenesulfonate
CID 89440387
decan-5-yl benzenesulfonate
CID 174435902
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate?
The IUPAC name of 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate (CID 12776927) is 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate is CCCCC(OS(=O)(=O)c1ccc(C)cc1)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate?
The InChIKey is HHSGSVSFLCZTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S2/c1-4-5-11-20(17(3)26(21,22)18-9-7-6-8-10-18)25-27(23,24)19-14-12-16(2)13-15-19/h6-10,12-15,17,20H,4-5,11H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate?
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate has a molecular weight of 410.56 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 12776927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).