ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid

C41H76O8S2 — CID 160917368

IUPACethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid
SMILESC.CC.CC.CC.CC.CC.CC.CCCS(=O)(=O)c1ccc2c(c1)C(CC(=O)O)CC2.CCCS(=O)(=O)c1ccc2c(c1)CCC2CC(=O)O
InChIInChI=1S/2C14H18O4S.6C2H6.CH4/c1-2-7-19(17,18)12-5-6-13-10(8-12)3-4-11(13)9-14(15)16;1-2-7-19(17,18)12-6-5-10-3-4-11(8-14(15)16)13(10)9-12;6*1-2;/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16);5-6,9,11H,2-4,7-8H2,1H3,(H,15,16);6*1-2H3;1H4
InChIKeySRORQWNRVZYABP-UHFFFAOYSA-N
MW761.18 g/mol
LogP11.54
Rot. Bonds10

About ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid

ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid (PubChem CID 160917368) has the molecular formula C41H76O8S2 and a molecular weight of 761.18 g/mol. Its IUPAC name is ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid.

Molecular Properties

Compound Nameethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid
PubChem CID160917368
Molecular FormulaC41H76O8S2
Molecular Weight761.18 g/mol
Exact Mass760.50
IUPAC Nameethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid
SMILESC.CC.CC.CC.CC.CC.CC.CCCS(=O)(=O)c1ccc2c(c1)C(CC(=O)O)CC2.CCCS(=O)(=O)c1ccc2c(c1)CCC2CC(=O)O
InChIInChI=1S/2C14H18O4S.6C2H6.CH4/c1-2-7-19(17,18)12-5-6-13-10(8-12)3-4-11(13)9-14(15)16;1-2-7-19(17,18)12-6-5-10-3-4-11(8-14(15)16)13(10)9-12;6*1-2;/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16);5-6,9,11H,2-4,7-8H2,1H3,(H,15,16);6*1-2H3;1H4
InChIKeySRORQWNRVZYABP-UHFFFAOYSA-N
XLogP11.54
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.18
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 105474204
2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 139597058
2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 66651542
2-[5-(2-ethoxy-2-oxoethoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 86196999
2-[6-(dimethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 83824130
2-(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 123427549
2-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 68629787
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 59021811
2-[(1S)-5-(3-iodophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983609
2-[6-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 167714702
2,2,2-trifluoro-N-(5-propylsulfonyl-2,3-dihydro-1H-inden-2-yl)acetamide
CID 168864466

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid?
The IUPAC name of ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid (CID 160917368) is ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid.
What is the SMILES notation for ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid?
The canonical SMILES for ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid is C.CC.CC.CC.CC.CC.CC.CCCS(=O)(=O)c1ccc2c(c1)C(CC(=O)O)CC2.CCCS(=O)(=O)c1ccc2c(c1)CCC2CC(=O)O.
What is the InChIKey of ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid?
The InChIKey is SRORQWNRVZYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18O4S.6C2H6.CH4/c1-2-7-19(17,18)12-5-6-13-10(8-12)3-4-11(13)9-14(15)16;1-2-7-19(17,18)12-6-5-10-3-4-11(8-14(15)16)13(10)9-12;6*1-2;/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16);5-6,9,11H,2-4,7-8H2,1H3,(H,15,16);6*1-2H3;1H4.
What are the key properties of ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid?
ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid has a molecular weight of 761.18 g/mol, XLogP of 11.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-(5-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid;2-(6-propylsulfonyl-2,3-dihydro-1H-inden-1-yl)acetic acid is sourced from PubChem (CID 160917368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).