2-(benzenesulfonyl)heptan-3-yl methanesulfonate

C14H22O5S2 — CID 88843487

IUPAC2-(benzenesulfonyl)heptan-3-yl methanesulfonate
SMILESCCCCC(OS(C)(=O)=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O5S2/c1-4-5-11-14(19-20(3,15)16)12(2)21(17,18)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3
InChIKeyAJDRODKGXANRTJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.38
Rot. Bonds8

About 2-(benzenesulfonyl)heptan-3-yl methanesulfonate

2-(benzenesulfonyl)heptan-3-yl methanesulfonate (PubChem CID 88843487) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)heptan-3-yl methanesulfonate.

Molecular Properties

Compound Name2-(benzenesulfonyl)heptan-3-yl methanesulfonate
PubChem CID88843487
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Name2-(benzenesulfonyl)heptan-3-yl methanesulfonate
SMILESCCCCC(OS(C)(=O)=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O5S2/c1-4-5-11-14(19-20(3,15)16)12(2)21(17,18)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3
InChIKeyAJDRODKGXANRTJ-UHFFFAOYSA-N
XLogP2.38
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)heptan-3-yl methanesulfonate?
The IUPAC name of 2-(benzenesulfonyl)heptan-3-yl methanesulfonate (CID 88843487) is 2-(benzenesulfonyl)heptan-3-yl methanesulfonate.
What is the SMILES notation for 2-(benzenesulfonyl)heptan-3-yl methanesulfonate?
The canonical SMILES for 2-(benzenesulfonyl)heptan-3-yl methanesulfonate is CCCCC(OS(C)(=O)=O)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)heptan-3-yl methanesulfonate?
The InChIKey is AJDRODKGXANRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S2/c1-4-5-11-14(19-20(3,15)16)12(2)21(17,18)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)heptan-3-yl methanesulfonate?
2-(benzenesulfonyl)heptan-3-yl methanesulfonate has a molecular weight of 334.46 g/mol, XLogP of 2.38, 8 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 methanesulfonate is sourced from PubChem (CID 88843487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).