2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine

C14H23NO4S — CID 71345032

IUPAC2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8O4S.C6H15N/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-4-7(5-2)6-3/h1-5H,6H2,(H,9,10);4-6H2,1-3H3
InChIKeyMEUQNDYKAIATMZ-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.89
Rot. Bonds6

About 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine

2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine (PubChem CID 71345032) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
PubChem CID71345032
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8O4S.C6H15N/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-4-7(5-2)6-3/h1-5H,6H2,(H,9,10);4-6H2,1-3H3
InChIKeyMEUQNDYKAIATMZ-UHFFFAOYSA-N
XLogP1.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
benzaldehyde;2-(benzenesulfonyl)acetic acid;2-(benzenesulfonyl)ethenylbenzene
CID 159600522
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 90483049
benzenesulfonic acid;propanoic acid
CID 6713682
2-(phenylsulfonimidoyl)acetic acid
CID 87165039
ethylsulfonylbenzene;phenol
CID 174951751

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine?
The IUPAC name of 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine (CID 71345032) is 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine?
The canonical SMILES for 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine is CCN(CC)CC.O=C(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine?
The InChIKey is MEUQNDYKAIATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S.C6H15N/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-4-7(5-2)6-3/h1-5H,6H2,(H,9,10);4-6H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine?
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine has a molecular weight of 301.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine is sourced from PubChem (CID 71345032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).