CID 173016120

C9H11NNaO5S2 — CID 173016120

IUPAC—
SMILESCS(=O)(=O)Nc1ccc(C=CS(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C9H11NO5S2.Na/c1-16(11,12)10-9-4-2-8(3-5-9)6-7-17(13,14)15;/h2-7,10H,1H3,(H,13,14,15);
InChIKeyBHSYPYJWUBHGSP-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.54
Rot. Bonds4

About CID 173016120

CID 173016120 (PubChem CID 173016120) has the molecular formula C9H11NNaO5S2 and a molecular weight of 300.31 g/mol.

Molecular Properties

Compound NameCID 173016120
PubChem CID173016120
Molecular FormulaC9H11NNaO5S2
Molecular Weight300.31 g/mol
Exact Mass300.00
IUPAC Name—
SMILESCS(=O)(=O)Nc1ccc(C=CS(=O)(=O)O)cc1.[Na]
InChIInChI=1S/C9H11NO5S2.Na/c1-16(11,12)10-9-4-2-8(3-5-9)6-7-17(13,14)15;/h2-7,10H,1H3,(H,13,14,15);
InChIKeyBHSYPYJWUBHGSP-UHFFFAOYSA-N
XLogP0.54
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(methanesulfonamido)phenyl]ethenesulfonamide
CID 58755395
N-[4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156553
(E)-2-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]ethenesulfonamide
CID 31073687
(E)-N-[4-(methanesulfonamido)phenyl]-2-phenylethenesulfonamide
CID 31073494
CID 161089433
CID 161089433
N-[4-[(E)-2-(propan-2-ylamino)ethenyl]phenyl]methanesulfonamide
CID 162345129
CID 159387083
CID 159387083
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
(E)-3-[4-(methanesulfonamido)phenyl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 31245132

Frequently Asked Questions

What is the IUPAC name of CID 173016120?
The IUPAC name of CID 173016120 (CID 173016120) is not available.
What is the SMILES notation for CID 173016120?
The canonical SMILES for CID 173016120 is CS(=O)(=O)Nc1ccc(C=CS(=O)(=O)O)cc1.[Na].
What is the InChIKey of CID 173016120?
The InChIKey is BHSYPYJWUBHGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S2.Na/c1-16(11,12)10-9-4-2-8(3-5-9)6-7-17(13,14)15;/h2-7,10H,1H3,(H,13,14,15);.
What are the key properties of CID 173016120?
CID 173016120 has a molecular weight of 300.31 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016120 is sourced from PubChem (CID 173016120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).