2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

C39H44O9S3 — CID 158898765

IUPAC2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.CS(=O)(=O)OCCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C20H22O4S.C19H22O5S2/c1-2-24-20(21)14-16-8-6-7-15-13-18(11-12-19(15)16)25(22,23)17-9-4-3-5-10-17;1-25(20,21)24-13-12-15-6-5-7-16-14-18(10-11-19(15)16)26(22,23)17-8-3-2-4-9-17/h3-5,9-13,16H,2,6-8,14H2,1H3;2-4,8-11,14-15H,5-7,12-13H2,1H3
InChIKeyJFDXMEHXACVSRA-UHFFFAOYSA-N
MW752.97 g/mol
LogP7.20
Rot. Bonds11

About 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate

2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (PubChem CID 158898765) has the molecular formula C39H44O9S3 and a molecular weight of 752.97 g/mol. Its IUPAC name is 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.

Molecular Properties

Compound Name2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
PubChem CID158898765
Molecular FormulaC39H44O9S3
Molecular Weight752.97 g/mol
Exact Mass752.21
IUPAC Name2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
SMILESCCOC(=O)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.CS(=O)(=O)OCCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C20H22O4S.C19H22O5S2/c1-2-24-20(21)14-16-8-6-7-15-13-18(11-12-19(15)16)25(22,23)17-9-4-3-5-10-17;1-25(20,21)24-13-12-15-6-5-7-16-14-18(10-11-19(15)16)26(22,23)17-8-3-2-4-9-17/h3-5,9-13,16H,2,6-8,14H2,1H3;2-4,8-11,14-15H,5-7,12-13H2,1H3
InChIKeyJFDXMEHXACVSRA-UHFFFAOYSA-N
XLogP7.20
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.97
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The IUPAC name of 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate (CID 158898765) is 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate.
What is the SMILES notation for 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The canonical SMILES for 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is CCOC(=O)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.CS(=O)(=O)OCCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
The InChIKey is JFDXMEHXACVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S.C19H22O5S2/c1-2-24-20(21)14-16-8-6-7-15-13-18(11-12-19(15)16)25(22,23)17-9-4-3-5-10-17;1-25(20,21)24-13-12-15-6-5-7-16-14-18(10-11-19(15)16)26(22,23)17-8-3-2-4-9-17/h3-5,9-13,16H,2,6-8,14H2,1H3;2-4,8-11,14-15H,5-7,12-13H2,1H3.
What are the key properties of 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate?
2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate has a molecular weight of 752.97 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate is sourced from PubChem (CID 158898765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).