5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide

C9H14N2O5S2 — CID 67168985

IUPAC5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide
SMILESCc1c(S(N)(=O)=O)cc(CCO)cc1S(N)(=O)=O
InChIInChI=1S/C9H14N2O5S2/c1-6-8(17(10,13)14)4-7(2-3-12)5-9(6)18(11,15)16/h4-5,12H,2-3H2,1H3,(H2,10,13,14)(H2,11,15,16)
InChIKeyYWDRCZJYJHZFRX-UHFFFAOYSA-N
MW294.35 g/mol
LogP-1.18
Rot. Bonds4

About 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide

5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide (PubChem CID 67168985) has the molecular formula C9H14N2O5S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide
PubChem CID67168985
Molecular FormulaC9H14N2O5S2
Molecular Weight294.35 g/mol
Exact Mass294.03
IUPAC Name5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide
SMILESCc1c(S(N)(=O)=O)cc(CCO)cc1S(N)(=O)=O
InChIInChI=1S/C9H14N2O5S2/c1-6-8(17(10,13)14)4-7(2-3-12)5-9(6)18(11,15)16/h4-5,12H,2-3H2,1H3,(H2,10,13,14)(H2,11,15,16)
InChIKeyYWDRCZJYJHZFRX-UHFFFAOYSA-N
XLogP-1.18
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide?
The IUPAC name of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide (CID 67168985) is 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide.
What is the SMILES notation for 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide?
The canonical SMILES for 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide is Cc1c(S(N)(=O)=O)cc(CCO)cc1S(N)(=O)=O.
What is the InChIKey of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide?
The InChIKey is YWDRCZJYJHZFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S2/c1-6-8(17(10,13)14)4-7(2-3-12)5-9(6)18(11,15)16/h4-5,12H,2-3H2,1H3,(H2,10,13,14)(H2,11,15,16).
What are the key properties of 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide?
5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide has a molecular weight of 294.35 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide is sourced from PubChem (CID 67168985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).