5-carbamoyl-2-methoxybenzenesulfinate

C8H8NO4S- — CID 91195005

IUPAC5-carbamoyl-2-methoxybenzenesulfinate
SMILESCOc1ccc(C(N)=O)cc1S(=O)[O-]
InChIInChI=1S/C8H9NO4S/c1-13-6-3-2-5(8(9)10)4-7(6)14(11)12/h2-4H,1H3,(H2,9,10)(H,11,12)/p-1
InChIKeyQKWSMTTYKDKKEI-UHFFFAOYSA-M
MW214.22 g/mol
LogP0.03
Rot. Bonds3

About 5-carbamoyl-2-methoxybenzenesulfinate

5-carbamoyl-2-methoxybenzenesulfinate (PubChem CID 91195005) has the molecular formula C8H8NO4S- and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-carbamoyl-2-methoxybenzenesulfinate.

Molecular Properties

Compound Name5-carbamoyl-2-methoxybenzenesulfinate
PubChem CID91195005
Molecular FormulaC8H8NO4S-
Molecular Weight214.22 g/mol
Exact Mass214.02
IUPAC Name5-carbamoyl-2-methoxybenzenesulfinate
SMILESCOc1ccc(C(N)=O)cc1S(=O)[O-]
InChIInChI=1S/C8H9NO4S/c1-13-6-3-2-5(8(9)10)4-7(6)14(11)12/h2-4H,1H3,(H2,9,10)(H,11,12)/p-1
InChIKeyQKWSMTTYKDKKEI-UHFFFAOYSA-M
XLogP0.03
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methylbenzenesulfinate
CID 20648094
3-formyl-4-methoxybenzamide
CID 23141386
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
(5-carbamoyl-2-methoxyphenyl) methyl carbonate
CID 122661696
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
2-methoxy-5-methoxycarbonylbenzenesulfinic acid
CID 118966054
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
3-methoxy-4-(2-oxopropoxy)benzamide
CID 62030666
4-methoxy-3-pentoxybenzamide
CID 82041442
4-butoxy-3-methoxybenzamide
CID 47102628

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2-methoxybenzenesulfinate?
The IUPAC name of 5-carbamoyl-2-methoxybenzenesulfinate (CID 91195005) is 5-carbamoyl-2-methoxybenzenesulfinate.
What is the SMILES notation for 5-carbamoyl-2-methoxybenzenesulfinate?
The canonical SMILES for 5-carbamoyl-2-methoxybenzenesulfinate is COc1ccc(C(N)=O)cc1S(=O)[O-].
What is the InChIKey of 5-carbamoyl-2-methoxybenzenesulfinate?
The InChIKey is QKWSMTTYKDKKEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4S/c1-13-6-3-2-5(8(9)10)4-7(6)14(11)12/h2-4H,1H3,(H2,9,10)(H,11,12)/p-1.
What are the key properties of 5-carbamoyl-2-methoxybenzenesulfinate?
5-carbamoyl-2-methoxybenzenesulfinate has a molecular weight of 214.22 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-methoxybenzenesulfinate is sourced from PubChem (CID 91195005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).