sodium 2-methoxy-5-prop-1-enylbenzenesulfonate

C10H11NaO4S — CID 74084609

IUPACsodium 2-methoxy-5-prop-1-enylbenzenesulfonate
SMILESCC=Cc1ccc(OC)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13;/h3-7H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyJZUJKXVKDSFERM-UHFFFAOYSA-M
MW250.25 g/mol
LogP-1.36
Rot. Bonds3

About sodium 2-methoxy-5-prop-1-enylbenzenesulfonate

sodium 2-methoxy-5-prop-1-enylbenzenesulfonate (PubChem CID 74084609) has the molecular formula C10H11NaO4S and a molecular weight of 250.25 g/mol. Its IUPAC name is sodium 2-methoxy-5-prop-1-enylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-methoxy-5-prop-1-enylbenzenesulfonate
PubChem CID74084609
Molecular FormulaC10H11NaO4S
Molecular Weight250.25 g/mol
Exact Mass250.03
IUPAC Namesodium 2-methoxy-5-prop-1-enylbenzenesulfonate
SMILESCC=Cc1ccc(OC)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13;/h3-7H,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyJZUJKXVKDSFERM-UHFFFAOYSA-M
XLogP-1.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Disodium oxybis(hexadecylbenzenesulfonate)
CID 73556608
6-Methoxy-m-toluenesulfonyl chloride
CID 145149
2-Methoxy-benzenesulfonic acid
CID 12406954
(4-Methoxyphenyl)methanesulfonamide
CID 13266264
2-Methoxy-5-(2-oxopropyl)benzenesulfonamide
CID 14179759
(4-Methoxyphenyl)methanesulfonyl fluoride
CID 18958403
Sodium 2-methoxybenzene-1-sulfinate
CID 23675415
2-Methoxy-4-methylbenzenesulfonamide
CID 5093369
2-(4-Methoxyphenyl)ethane-1-sulfonyl chloride
CID 13237409
2-methoxy-5-methyl-N-pentylbenzenesulfonamide
CID 2222264
N-tert-butyl-2-methoxy-5-methylbenzenesulfonamide
CID 934523
(E)-2-(4-methoxyphenyl)ethenesulfonyl fluoride
CID 155561318

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxy-5-prop-1-enylbenzenesulfonate?
The IUPAC name of sodium 2-methoxy-5-prop-1-enylbenzenesulfonate (CID 74084609) is sodium 2-methoxy-5-prop-1-enylbenzenesulfonate.
What is the SMILES notation for sodium 2-methoxy-5-prop-1-enylbenzenesulfonate?
The canonical SMILES for sodium 2-methoxy-5-prop-1-enylbenzenesulfonate is CC=Cc1ccc(OC)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-methoxy-5-prop-1-enylbenzenesulfonate?
The InChIKey is JZUJKXVKDSFERM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S.Na/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13;/h3-7H,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-methoxy-5-prop-1-enylbenzenesulfonate?
sodium 2-methoxy-5-prop-1-enylbenzenesulfonate has a molecular weight of 250.25 g/mol, XLogP of -1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxy-5-prop-1-enylbenzenesulfonate is sourced from PubChem (CID 74084609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).