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

C40H48O9S3 — CID 159223401

IUPAC2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;methane
SMILESC.CCOC(=O)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.CS(=O)(=O)OCCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C20H22O4S.C19H22O5S2.CH4/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;1H4
InChIKeyKRZFAHYXXORHHX-UHFFFAOYSA-N
MW769.02 g/mol
LogP7.83
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;methane

2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;methane (PubChem CID 159223401) has the molecular formula C40H48O9S3 and a molecular weight of 769.02 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;methane.

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;methane
PubChem CID159223401
Molecular FormulaC40H48O9S3
Molecular Weight769.02 g/mol
Exact Mass768.25
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;methane
SMILESC.CCOC(=O)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.CS(=O)(=O)OCCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C20H22O4S.C19H22O5S2.CH4/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;1H4
InChIKeyKRZFAHYXXORHHX-UHFFFAOYSA-N
XLogP7.83
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.02
LogP ≤ 57.83
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;methane?
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;methane (CID 159223401) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is KRZFAHYXXORHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S.C19H22O5S2.CH4/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;1H4.
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;methane?
2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl methanesulfonate;ethyl 2-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;methane has a molecular weight of 769.02 g/mol, XLogP of 7.83, 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;methane is sourced from PubChem (CID 159223401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).